From 8aa166d28e35e0e59e158a5bb057e16cfa883ed0 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Tue, 3 Feb 2026 15:56:46 -0800 Subject: [PATCH 01/28] Add ML training environment lock file --- ml/environment-lock.yml | 16985 ++++++++++++++++++++++++++++++++++++++ ml/environment.yml | 6 +- 2 files changed, 16989 insertions(+), 2 deletions(-) create mode 100644 ml/environment-lock.yml diff --git a/ml/environment-lock.yml b/ml/environment-lock.yml new file mode 100644 index 00000000..f449144b --- /dev/null +++ b/ml/environment-lock.yml @@ -0,0 +1,16985 @@ +# This lock file was generated by conda-lock (https://github.com/conda/conda-lock). DO NOT EDIT! +# +# A "lock file" contains a concrete list of package versions (with checksums) to be installed. Unlike +# e.g. `conda env create`, the resulting environment will not change as new package versions become +# available, unless you explicitly update the lock file. +# +# Install this environment as "YOURENV" with: +# conda-lock install -n YOURENV environment-lock.yml +# To update a single package to the latest version compatible with the version constraints in the source: +# conda-lock lock --lockfile environment-lock.yml --update PACKAGE +# To re-solve the entire environment, e.g. after changing a version constraint in the source file: +# conda-lock -f environment.yml --lockfile environment-lock.yml +version: 1 +metadata: + content_hash: + linux-64: cd4a87f4071d5fcccc4a23337ffb14f20820220f3e8452f088f6f79f11ea5783 + osx-arm64: dd636c28f1371c8456e420da2c4925674abf48283dc0786e99dc3fcb10eb5191 + osx-64: 56cf3db0409e73f0c9dda62ca72d912ff511507d740b58b7f71c7f7e0f64bc19 + win-64: 45f7eb89ba7da5f2368e3d1f2fb931164e1d2dcdadee0ba645d133aca10a8ac1 + channels: + - url: conda-forge + 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https://conda.anaconda.org/conda-forge/win-64/zstd-1.5.7-h534d264_6.conda + hash: + md5: 053b84beec00b71ea8ff7a4f84b55207 + sha256: 368d8628424966fd8f9c8018326a9c779e06913dd39e646cf331226acc90e5b2 + category: main + optional: false diff --git a/ml/environment.yml b/ml/environment.yml index 11bad649..bcb6dc19 100644 --- a/ml/environment.yml +++ b/ml/environment.yml @@ -4,15 +4,17 @@ channels: - conda-forge - nvidia - nodefaults + - pytorch dependencies: - botorch - - cuda-version=12.4 # for Perlmutter (NERSC) - gpytorch - lume-model>=2.0.1 + - mlflow - pandas - pip - pymongo - python - - pytorch-gpu + - pytorch + - pytorch-cuda=12.4 # [linux] - pyyaml From dad7531f439ea6ff5e0aa60ccd2d9c673fe10b58 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Tue, 3 Feb 2026 16:51:03 -0800 Subject: [PATCH 02/28] Restrict Python version to match dashboard environment --- ml/environment-lock.yml | 1860 ++++++++++++++++++++------------------- ml/environment.yml | 2 +- 2 files changed, 968 insertions(+), 894 deletions(-) diff --git a/ml/environment-lock.yml b/ml/environment-lock.yml index f449144b..be273e64 100644 --- a/ml/environment-lock.yml +++ b/ml/environment-lock.yml @@ -13,10 +13,10 @@ version: 1 metadata: content_hash: - linux-64: cd4a87f4071d5fcccc4a23337ffb14f20820220f3e8452f088f6f79f11ea5783 - osx-arm64: dd636c28f1371c8456e420da2c4925674abf48283dc0786e99dc3fcb10eb5191 - osx-64: 56cf3db0409e73f0c9dda62ca72d912ff511507d740b58b7f71c7f7e0f64bc19 - win-64: 45f7eb89ba7da5f2368e3d1f2fb931164e1d2dcdadee0ba645d133aca10a8ac1 + linux-64: f4ea886e5573988e3b8bfd8d45e5d74dc72f0b19abfb0ddc3e0b345c7e09de31 + osx-arm64: e9c6fceb795ceb2f22dc6c750c927be81258babc0d1ba9f14cba33306e2419a9 + osx-64: ee8a86840c6ea5fc6894634e92faa222cacffd23ad91305804b467fc83075a6c + win-64: d23cae135586cf31ef9c4f6f2272ece29b264736cdd996971c93ec92c45e5d49 channels: - url: conda-forge used_env_vars: [] @@ -134,19 +134,21 @@ package: manager: conda platform: linux-64 dependencies: + __glibc: '>=2.17,<3.0.a0' 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osx-64 dependencies: + __osx: '>=10.13' idna: '>=2.0' multidict: '>=4.0' propcache: '>=0.2.1' - python: '>=3.10' - url: https://conda.anaconda.org/conda-forge/noarch/yarl-1.22.0-pyh7db6752_0.conda + python: '>=3.12,<3.13.0a0' + python_abi: 3.12.* + url: https://conda.anaconda.org/conda-forge/osx-64/yarl-1.22.0-py312hacf3034_0.conda hash: - md5: ca3c00c764cee005798a518cba79885c - sha256: b04271f56c68483b411c5465afff73b8eabdea564e942f0e7afed06619272635 + md5: e441d2fc9a075115c08ec037d78d94d9 + sha256: c030ea7a6f88a54ded713db44420091e1606a04ea57b2cb2b4e00c5c41594929 category: main optional: false - name: yarl @@ -16762,14 +16830,16 @@ package: manager: conda platform: osx-arm64 dependencies: + __osx: '>=11.0' idna: '>=2.0' multidict: '>=4.0' propcache: '>=0.2.1' - python: '>=3.10' - url: https://conda.anaconda.org/conda-forge/noarch/yarl-1.22.0-pyh7db6752_0.conda + python: '>=3.12,<3.13.0a0' + python_abi: 3.12.* + url: 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b622ef03b033a1c3984cb3e47e198370f23bf239c579a0c04f9179237fbb541b category: main optional: false - name: zipp diff --git a/ml/environment.yml b/ml/environment.yml index bcb6dc19..8a8ffc0c 100644 --- a/ml/environment.yml +++ b/ml/environment.yml @@ -14,7 +14,7 @@ dependencies: - pandas - pip - pymongo - - python + - python<3.13 - pytorch - pytorch-cuda=12.4 # [linux] - pyyaml From c1ffe3db3a89cbe66fe3acd10d6f50444a102a03 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Tue, 3 Feb 2026 16:55:15 -0800 Subject: [PATCH 03/28] Update Dockerfile to use the lock file --- ml.Dockerfile | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/ml.Dockerfile b/ml.Dockerfile index a4ba628c..09392d7d 100644 --- a/ml.Dockerfile +++ b/ml.Dockerfile @@ -10,10 +10,11 @@ ENV PIP_ROOT_USER_ACTION=ignore # Install any needed packages specified in the environment file # Match the CUDA 12.4.0 on Perlmutter (NERSC): # https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html#specifying-a-different-target-platform-for-an-environment -COPY ml/environment.yml /app/ml/environment.yml +COPY ml/environment-lock.yml /app/ml/environment-lock.yml ENV CONDA_OVERRIDE_CUDA=12.4.0 RUN conda info -RUN conda env create -y -f environment.yml \ +RUN conda install -c conda-forge conda-lock \ + && conda-lock install --name synapse-ml environment-lock.yml \ && conda clean --all -y # Configure an exectuable entrypoint script From aa581f106e8779b01579077763951080f7ffc6c6 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Tue, 3 Feb 2026 17:27:29 -0800 Subject: [PATCH 04/28] Update README files --- dashboard/README.md | 106 ++++++++++++++++++----------------------- ml/README.md | 113 ++++++++++++++++++++++++-------------------- 2 files changed, 108 insertions(+), 111 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index 613606af..4368106d 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -1,121 +1,107 @@ -## Dashboard +# Dashboard -Here are a few how-to guides on how to develop and use the dashboard. +This guide contains important instructions on how to use and develop the Synapse dashboard. -### Prerequisites -- Ensure you have Conda installed. -- Ensure you have Docker installed (if you plan to use Docker). +## Prerequisites -### How to create a new conda environment lock file +Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https://docs.docker.com/). -1. Activate the `base` conda environment: - ```console - conda activate base - ``` +## How to generate the conda environment lock file -2. Install `conda-lock` (if not already installed): - ```console - conda install -c conda-forge conda-lock - ``` +A new conda environment lock file can be generated by running the following commands: -3. Create the lock file starting from the existing minimal environment file: - ```console - conda-lock --file environment.yml --lockfile environment-lock.yml - ``` +```bash +conda activate base +conda install -c conda-forge conda-lock # if conda-lock is not installed +conda-lock --file environment.yml --lockfile environment-lock.yml +``` -### How to set up the conda environment +## How to create the conda environment -1. Activate the `base` conda environment: - ```console - conda activate base - ``` +The conda environment defined in the lock file can be created by running the following commands: -2. Install `conda-lock` (if not already installed): - ```console - conda install -c conda-forge conda-lock - ``` - -3. Create the `synapse-gui` conda environment from the lock file: - ```console - conda-lock install --name synapse-gui environment-lock.yml - ``` +```bash +conda activate base +conda install -c conda-forge conda-lock # if conda-lock is not installed +conda-lock install --name synapse-gui environment-lock.yml +``` -### How to run the GUI +## How to run the dashboard -1. Activate the `synapse-gui` conda environment: - ```console +1. Activate the conda environment: + ```bash conda activate synapse-gui ``` -2. Set the database settings (read only): - ```console +2. Set the database settings (read-only): + ```bash export SF_DB_HOST='127.0.0.1' export SF_DB_READONLY_PASSWORD='your_password_here' # Use SINGLE quotes around the password! ``` -3. For local development, open a separate terminal and keep it open while SSH forwarding the database connection: - ```console +3. Open a separate terminal and keep it open while SSH forwarding the database connection: + ```bash ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N ``` -4. Run the GUI from the `dashboard/` folder: +4. Run the dashboard from the `dashboard/` folder: - Via the web browser interface: - ```console + ```bash python -u app.py --port 8080 ``` - As a desktop application: - ```console + ```bash python -u app.py --app ``` - If you run the GUI as a desktop application, make sure to set the following environment variable first: - ```console + If you run the dashboard as a desktop application, make sure to set the following environment variable first: + ```bash python -m pip install pywebview[qt] export PYWEBVIEW_GUI=qt ``` -5. Terminate the GUI via `Ctrl` + `C`. +5. Terminate the application via `Ctrl` + `C`. -### How to build and run the Docker container +## How to build and run the Docker container 1. Move to the root directory of the repository. 2. Build the Docker image based on `Dockerfile`: - ```console + ```bash docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile . ``` -3. Run the Docker container from the `dashboard/` folder: - ```console +3. Run the Docker container: + ```bash docker run --network=host -v /etc/localtime:/etc/localtime -v $PWD/ml:/app/ml -e SF_DB_HOST='127.0.0.1' -e SF_DB_READONLY_PASSWORD='your_password_here' synapse-gui ``` For debugging, you can also enter the container without starting the app: - ```console + ```bash docker run --network=host -v /etc/localtime:/etc/localtime -v $PWD/ml:/app/ml -e SF_DB_HOST='127.0.0.1' -e SF_DB_READONLY_PASSWORD='your_password_here' -it synapse-gui bash ``` Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. -4. Optional: Publish the container privately to NERSC registry (https://registry.nersc.gov): - ```console +4. (Optional) Publish the container privately to [NERSC registry](https://registry.nersc.gov): + ```bash docker login registry.nersc.gov # Username: your NERSC username # Password: your NERSC password without 2FA ``` - ```console + ```bash docker tag synapse-gui:latest registry.nersc.gov/m558/superfacility/synapse-gui:latest docker tag synapse-gui:latest registry.nersc.gov/m558/superfacility/synapse-gui:$(date "+%y.%m") docker push -a registry.nersc.gov/m558/superfacility/synapse-gui ``` - This has been also automated through the Python script [publish_container.py](https://github.com/BLAST-AI-ML/synapse/blob/main/publish_container.py), which can be executed via - ```console + This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via + ```bash python publish_container.py --gui ``` -5. Optional: From time to time, as you develop the container, you might want to prune old, unused images to get back GBytes of storage on your development machine: - ```console +5. (Optional) As you develop the container, you might want to prune old, unused images periodically in order to free space on your development machine: + ```bash docker system prune -a ``` -### How to get the Superfacility API credentials +## How to get the Superfacility API credentials Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#client](https://docs.nersc.gov/services/sfapi/authentication/#client): @@ -127,8 +113,8 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli 4. Enter a client name (e.g., "Synapse"), choose `sf558` for the user, choose "Red" security level, and select either "Your IP" or "Spin" from the "IP Presets" menu, depending on whether the key will be used from a local computer or from Spin. -5. Download the private key file (in pem format) and save it as `priv_key.pem` in the root directory of the GUI. - Each time the GUI is launched, it will automatically find the existing key file and load the corresponding credentials. +5. Download the private key file (in pem format) and save it as `priv_key.pem` in the root directory of the dashboard. + Each time the dashboard is launched, it will automatically find the existing key file and load the corresponding credentials. 6. Copy your client ID and add it on the first line of your private key file as described in the instructions at [nersc.github.io/sfapi_client/quickstart/#storing-keys-in-files](https://nersc.github.io/sfapi_client/quickstart/#storing-keys-in-files): ``` diff --git a/ml/README.md b/ml/README.md index 6c04e8f4..75bfcb6f 100644 --- a/ml/README.md +++ b/ml/README.md @@ -1,104 +1,116 @@ # ML Training -The ML training (implemented in ``train_model.py``) can be run in two ways: +This guide contains important instructions on how to train ML models within Synapse. -- In your local Python environment, for testing/debugging: ``python train_model.py ...`` +## Prerequisites -- Through the GUI, by clicking the ``Train`` button, or through SLURM by running ``sbatch training_pm.sbatch``. -In both cases, the training runs in a Docker container at NERSC. This Docker container -is pulled from the NERSC registry (https://registry.nersc.gov) and does not reflect any local changes -you may have made to ``train_model.py``, unless you re-build and re-deploy the container. +Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https://docs.docker.com/). -Both methods are described in more detail below. +## Overview -## Training in a local Python environment (testing/debugging) +Synapse's ML training is implemented primarily in [train_model.py](train_model.py). +ML models can be trained in two distinct ways: -### On your local computer +1. In a local Python environment, for testing and debugging. -For local development, ensure you have [Conda](https://conda-forge.org/download/) installed. Then: +2. Through the dashboard (by clicking the ``Train`` button) or through SLURM (by running ``sbatch training_pm.sbatch``). +In both cases, the training runs in a Docker container at NERSC. +This Docker container is pulled from the [NERSC registry](https://registry.nersc.gov) and does not reflect any local changes you may have made to [train_model.py](train_model.py), unless you re-build and re-deploy the container first. -1. Create the conda environment (this only needs to be done once): +The following sections describe in more details these two ways of training ML models. + +## How to run ML training in a local Python environment + +### On a local computer + +1. Create the conda environment defined in the lock file (only once): ```bash - conda env create -f environment.yml + conda activate base + conda install -c conda-forge conda-lock # if conda-lock is not installed + conda-lock install --name synapse-ml environment-lock.yml ``` -2. Open a separate terminal and keep it open: +2. Open a separate terminal and keep it open while SSH forwarding the database connection: ```bash ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N ``` -3. Activate the conda environment and setup database read-write access: +3. Activate the conda environment: ```bash conda activate synapse-ml + ``` + +4. Set up database settings (read-write): + ```bash export SF_DB_ADMIN_PASSWORD='your_password_here' # Use SINGLE quotes around the password! ``` -4. Run the training script in test mode: - ```console - python train_model.py --test --model --config_file +5. Run the ML training script in test mode: + ```bash + python train_model.py --test --model --config_file ``` ### At NERSC -1. Create the conda environment (this only needs to be done once): +1. Create the conda environment defined in the lock file (only once): ```bash module load python - conda env create --prefix /global/cfs/cdirs/m558/$(whoami)/sw/perlmutter/synapse-ml -f environment.yml + conda env create --prefix /global/cfs/cdirs/m558/$(whoami)/sw/perlmutter/synapse-ml -f environment.yml # FIXME ``` -2. Activate the environment and setup database read-write access: +2. Activate the conda environment: ```bash module load python conda activate /global/cfs/cdirs/m558/$(whoami)/sw/perlmutter/synapse-ml + ``` + +3. Set up database settings (read-write): + ```bash + module load python export SF_DB_ADMIN_PASSWORD='your_password_here' # Use SINGLE quotes around the password! ``` -3. Run the training script in test mode: - ```console - python train_model.py --test --model --config_file +4. Run the ML training script in test mode: + ```bash + python train_model.py --test --model --config_file ``` -## Training through the GUI or through SLURM +## Training through the dashboard or through SLURM -> **Warning:** -> -> Pushing a new Docker container affects training jobs launched from your locally-deployed GUI, -> but also from the production GUI (deployed on NERSC Spin), since in both cases, the training -> runs in a Docker container at NERSC, which is pulled from the NERSC registry (https://registry.nersc.gov). -> -> Yet, currently, this is the only way to test the end-to-end integration of the GUI with the training workflow. +> [!WARNING] +> Pushing a new Docker container affects training jobs launched from your locally-deployed dashboard, but also from the production dashboard (deployed at NERSC through Spin), because in both cases the ML training runs in a Docker container at NERSC, which is pulled from the [NERSC registry](https://registry.nersc.gov). +> Currently, this is the only way to test the end-to-end integration of the dashboard with the ML training workflow. 1. Move to the root directory of the repository. 2. Build the Docker image based on `Dockerfile`: - ```console + ```bash docker build --platform linux/amd64 -t synapse-ml -f ml.Dockerfile . ``` -3. Optional: From time to time, as you develop the container, you might want to prune old, unused images to get back GBytes of storage on your development machine: - ```console +3. (Optional) As you develop the container, you might want to prune old, unused images periodically in order to free space on your development machine: + ```bash docker system prune -a ``` -4. Publish the container privately to NERSC registry (https://registry.nersc.gov): - ```console +4. Publish the container privately to [NERSC registry](https://registry.nersc.gov): + ```bash docker login registry.nersc.gov # Username: your NERSC username # Password: your NERSC password without 2FA ``` - - ```console + ```bash docker tag synapse-ml:latest registry.nersc.gov/m558/superfacility/synapse-ml:latest docker tag synapse-ml:latest registry.nersc.gov/m558/superfacility/synapse-ml:$(date "+%y.%m") docker push -a registry.nersc.gov/m558/superfacility/synapse-ml ``` - This has been also automated through the Python script [publish_container.py](https://github.com/BLAST-AI-ML/synapse/blob/main/publish_container.py), which can be executed via - ```console + This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via + ```bash python publish_container.py --ml ``` -5. Optional test: Run the Docker container manually on Perlmutter: - ```console +5. (Optional) Run the Docker container manually on Perlmutter: + ```bash ssh perlmutter-p1.nersc.gov podman-hpc login --username $USER registry.nersc.gov @@ -107,9 +119,9 @@ For local development, ensure you have [Conda](https://conda-forge.org/download/ podman-hpc pull registry.nersc.gov/m558/superfacility/synapse-ml:latest ``` - Ensure the file `$HOME/db.profile` contains a line `export SF_DB_ADMIN_PASSWORD=...` with the write password to the database. + Ensure the file `$HOME/db.profile` contains a line `export SF_DB_ADMIN_PASSWORD=...` with the read-write password to the database. - ```console + ```bash salloc -N 1 --ntasks-per-node=1 -t 1:00:00 -q interactive -C gpu --gpu-bind=single:1 -c 32 -G 1 -A m558 podman-hpc run --gpu -v /etc/localtime:/etc/localtime -v $HOME/db.profile:/root/db.profile -v /path/to/config.yaml:/app/ml/config.yaml --rm -it registry.nersc.gov/m558/superfacility/synapse-ml:latest python -u /app/ml/train_model.py --test --config_file /app/ml/config.yaml --model NN @@ -117,11 +129,10 @@ For local development, ensure you have [Conda](https://conda-forge.org/download/ Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. -> **Note:** -> -> When we run ML training jobs through the GUI, we use NERSC's Superfacility API with the collaboration account `sf558`. -> Since this is a non-interactive, non-user account, we also use a custom user to pull the image from https://registry.nersc.gov to Perlmutter. -> The registry login credentials need to be prepared (once) in the `$HOME` of `sf558` (`/global/homes/s/sf558/`) in a file named `registry.profile` with the following content: +> [!NOTE] +> When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. +> Since this is a non-interactive, non-user account, we also use a custom user to pull the image from the [NERSC registry](https://registry.nersc.gov) to Perlmutter. +> The registry login credentials need to be prepared (only once) in the `$HOME` of user `sf558` (`/global/homes/s/sf558/`), in a file named `registry.profile` with the following content: > ```bash > export REGISTRY_USER="robot\$m558+perlmutter-nersc-gov" > export REGISTRY_PASSWORD="..." @@ -129,5 +140,5 @@ For local development, ensure you have [Conda](https://conda-forge.org/download/ ## References -* https://docs.nersc.gov/development/containers/podman-hpc/overview/ -* https://docs.nersc.gov/development/containers/registry/ +* [Podman at NERSC](https://docs.nersc.gov/development/containers/podman-hpc/overview/) +* [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) From 54c5b0aaeba3f20702a9f385af83fa4f712bf598 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Tue, 3 Feb 2026 23:49:24 -0800 Subject: [PATCH 05/28] Fix grammar error --- ml/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ml/README.md b/ml/README.md index 75bfcb6f..a906ef46 100644 --- a/ml/README.md +++ b/ml/README.md @@ -17,7 +17,7 @@ ML models can be trained in two distinct ways: In both cases, the training runs in a Docker container at NERSC. This Docker container is pulled from the [NERSC registry](https://registry.nersc.gov) and does not reflect any local changes you may have made to [train_model.py](train_model.py), unless you re-build and re-deploy the container first. -The following sections describe in more details these two ways of training ML models. +The following sections describe in more detail these two ways of training ML models. ## How to run ML training in a local Python environment From 720c065a4e191e6c87b087d0b27ae2a482417e9e Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 10:27:13 -0800 Subject: [PATCH 06/28] Refactor README files --- dashboard/README.md | 218 ++++++++++++++++++++++++-------------------- ml/README.md | 85 ++++++++++------- 2 files changed, 175 insertions(+), 128 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index 4368106d..8bfc0f85 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -1,105 +1,79 @@ # Dashboard -This guide contains important instructions on how to use and develop the Synapse dashboard. +This guide contains important instructions on how to develop and use the Synapse dashboard. -## Prerequisites +## Overview -Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https://docs.docker.com/). +The Synapse dashboard provides a web-based interface for visualizing and interacting with data from experiments, simulations, and ML models. -## How to generate the conda environment lock file +The dashboard can be run in two distinct ways: -A new conda environment lock file can be generated by running the following commands: - -```bash -conda activate base -conda install -c conda-forge conda-lock # if conda-lock is not installed -conda-lock --file environment.yml --lockfile environment-lock.yml -``` +1. In a local Python environment, for development, testing and debugging. -## How to create the conda environment +2. In a Docker container, either locally or deployed at NERSC through Spin. -The conda environment defined in the lock file can be created by running the following commands: +The following sections describe in more detail these two ways of running the dashboard. -```bash -conda activate base -conda install -c conda-forge conda-lock # if conda-lock is not installed -conda-lock install --name synapse-gui environment-lock.yml -``` - -## How to run the dashboard - -1. Activate the conda environment: - ```bash - conda activate synapse-gui - ``` - -2. Set the database settings (read-only): - ```bash - export SF_DB_HOST='127.0.0.1' - export SF_DB_READONLY_PASSWORD='your_password_here' # Use SINGLE quotes around the password! - ``` - -3. Open a separate terminal and keep it open while SSH forwarding the database connection: - ```bash - ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N - ``` - -4. Run the dashboard from the `dashboard/` folder: - - Via the web browser interface: - ```bash - python -u app.py --port 8080 - ``` - - As a desktop application: - ```bash - python -u app.py --app - ``` - If you run the dashboard as a desktop application, make sure to set the following environment variable first: - ```bash - python -m pip install pywebview[qt] - export PYWEBVIEW_GUI=qt - ``` - -5. Terminate the application via `Ctrl` + `C`. - -## How to build and run the Docker container +## Prerequisites -1. Move to the root directory of the repository. +Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https://docs.docker.com/). -2. Build the Docker image based on `Dockerfile`: - ```bash - docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile . - ``` - -3. Run the Docker container: - ```bash - docker run --network=host -v /etc/localtime:/etc/localtime -v $PWD/ml:/app/ml -e SF_DB_HOST='127.0.0.1' -e SF_DB_READONLY_PASSWORD='your_password_here' synapse-gui - ``` - For debugging, you can also enter the container without starting the app: - ```bash - docker run --network=host -v /etc/localtime:/etc/localtime -v $PWD/ml:/app/ml -e SF_DB_HOST='127.0.0.1' -e SF_DB_READONLY_PASSWORD='your_password_here' -it synapse-gui bash - ``` - Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. - -4. (Optional) Publish the container privately to [NERSC registry](https://registry.nersc.gov): - ```bash - docker login registry.nersc.gov - # Username: your NERSC username - # Password: your NERSC password without 2FA - ``` - ```bash - docker tag synapse-gui:latest registry.nersc.gov/m558/superfacility/synapse-gui:latest - docker tag synapse-gui:latest registry.nersc.gov/m558/superfacility/synapse-gui:$(date "+%y.%m") - docker push -a registry.nersc.gov/m558/superfacility/synapse-gui - ``` - This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via - ```bash - python publish_container.py --gui - ``` - -5. (Optional) As you develop the container, you might want to prune old, unused images periodically in order to free space on your development machine: - ```bash - docker system prune -a - ``` +## Running Locally + +### On a local computer + +1. Create the conda environment defined in the lock file (only once): + ```bash + conda activate base + conda install -c conda-forge conda-lock # if conda-lock is not installed + conda-lock install --name synapse-gui environment-lock.yml + ``` + +2. Open a separate terminal and keep it open while SSH forwarding the database connection: + ```bash + ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N + ``` + +3. Activate the conda environment: + ```bash + conda activate synapse-gui + ``` + +4. Set up database settings (read-only): + ```bash + export SF_DB_HOST='127.0.0.1' + export SF_DB_READONLY_PASSWORD='your_password_here' # Use SINGLE quotes around the password! + ``` + +5. Run the dashboard from the `dashboard/` folder via the web browser interface: + ```bash + python -u app.py --port 8080 + ``` + You can also run the dashboard as a desktop application as follows: + ```bash + python -m pip install pywebview[qt] + export PYWEBVIEW_GUI=qt + python -u app.py --app + ``` + +6. Terminate the application via `Ctrl` + `C`. + +## Running in Docker + +1. Open a separate terminal and keep it open while SSH forwarding the database connection: + ```bash + ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N + ``` + +2. Run the Docker container: + ```bash + docker run --network=host -v /etc/localtime:/etc/localtime -v $PWD/ml:/app/ml -e SF_DB_HOST='127.0.0.1' -e SF_DB_READONLY_PASSWORD='your_password_here' synapse-gui + ``` + For debugging, you can also enter the container without starting the app: + ```bash + docker run --network=host -v /etc/localtime:/etc/localtime -v $PWD/ml:/app/ml -e SF_DB_HOST='127.0.0.1' -e SF_DB_READONLY_PASSWORD='your_password_here' -it synapse-gui bash + ``` + Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. ## How to get the Superfacility API credentials @@ -117,11 +91,61 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli Each time the dashboard is launched, it will automatically find the existing key file and load the corresponding credentials. 6. Copy your client ID and add it on the first line of your private key file as described in the instructions at [nersc.github.io/sfapi_client/quickstart/#storing-keys-in-files](https://nersc.github.io/sfapi_client/quickstart/#storing-keys-in-files): - ``` - randmstrgz - -----BEGIN RSA PRIVATE KEY----- - ... - -----END RSA PRIVATE KEY----- - ``` + ``` + randmstrgz + -----BEGIN RSA PRIVATE KEY----- + ... + -----END RSA PRIVATE KEY----- + ``` 7. Run `chmod 600 priv_key.pem` to change the permissions of your private key file to read/write only. + +## For Developers + +### How to generate the conda environment lock file + +A new conda environment lock file can be generated by running the following commands: + +```bash +conda activate base +conda install -c conda-forge conda-lock # if conda-lock is not installed +conda-lock --file environment.yml --lockfile environment-lock.yml +``` + +### How to build and publish the Docker container + +> [!WARNING] +> Pushing a new Docker container affects the production dashboard deployed at NERSC through Spin. + +1. Move to the root directory of the repository. + +2. Build the Docker image based on `Dockerfile`: + ```bash + docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile . + ``` + +3. Publish the container privately to [NERSC registry](https://registry.nersc.gov): + ```bash + docker login registry.nersc.gov + # Username: your NERSC username + # Password: your NERSC password without 2FA + ``` + ```bash + docker tag synapse-gui:latest registry.nersc.gov/m558/superfacility/synapse-gui:latest + docker tag synapse-gui:latest registry.nersc.gov/m558/superfacility/synapse-gui:$(date "+%y.%m") + docker push -a registry.nersc.gov/m558/superfacility/synapse-gui + ``` + This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via + ```bash + python publish_container.py --gui + ``` + +4. (Optional) As you develop the container, you might want to prune old, unused images periodically in order to free space on your development machine: + ```bash + docker system prune -a + ``` + +## References + +* [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) +* [Superfacility API authentication](https://docs.nersc.gov/services/sfapi/authentication/#client) diff --git a/ml/README.md b/ml/README.md index a906ef46..825800d1 100644 --- a/ml/README.md +++ b/ml/README.md @@ -2,24 +2,25 @@ This guide contains important instructions on how to train ML models within Synapse. -## Prerequisites - -Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https://docs.docker.com/). - ## Overview Synapse's ML training is implemented primarily in [train_model.py](train_model.py). + ML models can be trained in two distinct ways: -1. In a local Python environment, for testing and debugging. +1. In a local Python environment, for development, testing and debugging. 2. Through the dashboard (by clicking the ``Train`` button) or through SLURM (by running ``sbatch training_pm.sbatch``). -In both cases, the training runs in a Docker container at NERSC. -This Docker container is pulled from the [NERSC registry](https://registry.nersc.gov) and does not reflect any local changes you may have made to [train_model.py](train_model.py), unless you re-build and re-deploy the container first. + In both cases, the training runs in a Docker container at NERSC. + This Docker container is pulled from the [NERSC registry](https://registry.nersc.gov) and does not reflect any local changes you may have made to [train_model.py](train_model.py), unless you re-build and re-deploy the container first. The following sections describe in more detail these two ways of training ML models. -## How to run ML training in a local Python environment +## Prerequisites + +Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https://docs.docker.com/). + +## Running Locally ### On a local computer @@ -55,7 +56,9 @@ The following sections describe in more detail these two ways of training ML mod 1. Create the conda environment defined in the lock file (only once): ```bash module load python - conda env create --prefix /global/cfs/cdirs/m558/$(whoami)/sw/perlmutter/synapse-ml -f environment.yml # FIXME + conda activate + conda install -c conda-forge conda-lock # if conda-lock is not installed + conda-lock install --prefix /global/cfs/cdirs/m558/$(whoami)/sw/perlmutter/synapse-ml environment-lock.yml ``` 2. Activate the conda environment: @@ -66,7 +69,6 @@ The following sections describe in more detail these two ways of training ML mod 3. Set up database settings (read-write): ```bash - module load python export SF_DB_ADMIN_PASSWORD='your_password_here' # Use SINGLE quotes around the password! ``` @@ -75,7 +77,43 @@ The following sections describe in more detail these two ways of training ML mod python train_model.py --test --model --config_file ``` -## Training through the dashboard or through SLURM +## Running in Docker + +To run the Docker container manually on Perlmutter: + +1. Log in to Perlmutter and pull the container: + ```bash + ssh perlmutter-p1.nersc.gov + + podman-hpc login --username $USER registry.nersc.gov + # Password: your NERSC password without 2FA + + podman-hpc pull registry.nersc.gov/m558/superfacility/synapse-ml:latest + ``` + +2. Ensure the file `$HOME/db.profile` contains a line `export SF_DB_ADMIN_PASSWORD=...` with the read-write password to the database. + +3. Allocate a GPU node and run the container: + ```bash + salloc -N 1 --ntasks-per-node=1 -t 1:00:00 -q interactive -C gpu --gpu-bind=single:1 -c 32 -G 1 -A m558 + + podman-hpc run --gpu -v /etc/localtime:/etc/localtime -v $HOME/db.profile:/root/db.profile -v /path/to/config.yaml:/app/ml/config.yaml --rm -it registry.nersc.gov/m558/superfacility/synapse-ml:latest python -u /app/ml/train_model.py --test --config_file /app/ml/config.yaml --model NN + ``` + Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. + +## For Developers + +### How to generate the conda environment lock file + +A new conda environment lock file can be generated by running the following commands: + +```bash +conda activate base +conda install -c conda-forge conda-lock # if conda-lock is not installed +conda-lock --file environment.yml --lockfile environment-lock.yml +``` + +### How to build and publish the Docker container > [!WARNING] > Pushing a new Docker container affects training jobs launched from your locally-deployed dashboard, but also from the production dashboard (deployed at NERSC through Spin), because in both cases the ML training runs in a Docker container at NERSC, which is pulled from the [NERSC registry](https://registry.nersc.gov). @@ -104,30 +142,15 @@ The following sections describe in more detail these two ways of training ML mod docker tag synapse-ml:latest registry.nersc.gov/m558/superfacility/synapse-ml:$(date "+%y.%m") docker push -a registry.nersc.gov/m558/superfacility/synapse-ml ``` - This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via - ```bash - python publish_container.py --ml - ``` - -5. (Optional) Run the Docker container manually on Perlmutter: + This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via ```bash - ssh perlmutter-p1.nersc.gov - - podman-hpc login --username $USER registry.nersc.gov - # Password: your NERSC password without 2FA - - podman-hpc pull registry.nersc.gov/m558/superfacility/synapse-ml:latest + python publish_container.py --ml ``` - Ensure the file `$HOME/db.profile` contains a line `export SF_DB_ADMIN_PASSWORD=...` with the read-write password to the database. - +4. (Optional) As you develop the container, you might want to prune old, unused images periodically in order to free space on your development machine: ```bash - salloc -N 1 --ntasks-per-node=1 -t 1:00:00 -q interactive -C gpu --gpu-bind=single:1 -c 32 -G 1 -A m558 - - podman-hpc run --gpu -v /etc/localtime:/etc/localtime -v $HOME/db.profile:/root/db.profile -v /path/to/config.yaml:/app/ml/config.yaml --rm -it registry.nersc.gov/m558/superfacility/synapse-ml:latest python -u /app/ml/train_model.py --test --config_file /app/ml/config.yaml --model NN + docker system prune -a ``` - Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. - > [!NOTE] > When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. @@ -140,5 +163,5 @@ The following sections describe in more detail these two ways of training ML mod ## References -* [Podman at NERSC](https://docs.nersc.gov/development/containers/podman-hpc/overview/) * [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) +* [Podman at NERSC](https://docs.nersc.gov/development/containers/podman-hpc/overview/) From 7131a5069aa9f0c0e7aa1180cd6e76698c1b5065 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 11:00:42 -0800 Subject: [PATCH 07/28] Add TOC auto-generated with markdown-toc --- dashboard/README.md | 15 ++++++++++++++- ml/README.md | 15 ++++++++++++++- 2 files changed, 28 insertions(+), 2 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index 8bfc0f85..219c4961 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -1,5 +1,18 @@ # Dashboard +# Table of Contents +* [Overview](#Overview) +* [Prerequisites](#Prerequisites) +* [Running Locally](#Running-Locally) + * [On a local computer](#On-a-local-computer) +* [Running in Docker](#Running-in-Docker) +* [How to get the Superfacility API credentials](#How-to-get-the-Superfacility-API-credentials) +* [For Developers](#For-Developers) + * [How to generate the conda environment lock file](#How-to-generate-the-conda-environment-lock-file) + * [How to build and publish the Docker container](#How-to-build-and-publish-the-Docker-container) +* [References](#References) + + This guide contains important instructions on how to develop and use the Synapse dashboard. ## Overview @@ -148,4 +161,4 @@ conda-lock --file environment.yml --lockfile environment-lock.yml ## References * [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) -* [Superfacility API authentication](https://docs.nersc.gov/services/sfapi/authentication/#client) +* [Superfacility API authentication](https://docs.nersc.gov/services/sfapi/authentication/#client) \ No newline at end of file diff --git a/ml/README.md b/ml/README.md index 825800d1..5155903a 100644 --- a/ml/README.md +++ b/ml/README.md @@ -1,5 +1,18 @@ # ML Training +# Table of Contents +* [Overview](#Overview) +* [Prerequisites](#Prerequisites) +* [Running Locally](#Running-Locally) + * [On a local computer](#On-a-local-computer) + * [At NERSC](#At-NERSC) +* [Running in Docker](#Running-in-Docker) +* [For Developers](#For-Developers) + * [How to generate the conda environment lock file](#How-to-generate-the-conda-environment-lock-file) + * [How to build and publish the Docker container](#How-to-build-and-publish-the-Docker-container) +* [References](#References) + + This guide contains important instructions on how to train ML models within Synapse. ## Overview @@ -164,4 +177,4 @@ conda-lock --file environment.yml --lockfile environment-lock.yml ## References * [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) -* [Podman at NERSC](https://docs.nersc.gov/development/containers/podman-hpc/overview/) +* [Podman at NERSC](https://docs.nersc.gov/development/containers/podman-hpc/overview/) \ No newline at end of file From 81eaf86e52359f8c68a32b63ac09788483a6b9c8 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 11:06:46 -0800 Subject: [PATCH 08/28] Fix TOC formatting --- dashboard/README.md | 8 +++----- ml/README.md | 8 +++----- 2 files changed, 6 insertions(+), 10 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index 219c4961..17be92a8 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -1,10 +1,10 @@ # Dashboard -# Table of Contents +## Table of Contents * [Overview](#Overview) * [Prerequisites](#Prerequisites) * [Running Locally](#Running-Locally) - * [On a local computer](#On-a-local-computer) + * [On your machine](#On-your-machine) * [Running in Docker](#Running-in-Docker) * [How to get the Superfacility API credentials](#How-to-get-the-Superfacility-API-credentials) * [For Developers](#For-Developers) @@ -13,8 +13,6 @@ * [References](#References) -This guide contains important instructions on how to develop and use the Synapse dashboard. - ## Overview The Synapse dashboard provides a web-based interface for visualizing and interacting with data from experiments, simulations, and ML models. @@ -33,7 +31,7 @@ Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https: ## Running Locally -### On a local computer +### On your machine 1. Create the conda environment defined in the lock file (only once): ```bash diff --git a/ml/README.md b/ml/README.md index 5155903a..d29dcfa8 100644 --- a/ml/README.md +++ b/ml/README.md @@ -1,10 +1,10 @@ # ML Training -# Table of Contents +## Table of Contents * [Overview](#Overview) * [Prerequisites](#Prerequisites) * [Running Locally](#Running-Locally) - * [On a local computer](#On-a-local-computer) + * [On your machine](#On-your-machine) * [At NERSC](#At-NERSC) * [Running in Docker](#Running-in-Docker) * [For Developers](#For-Developers) @@ -13,8 +13,6 @@ * [References](#References) -This guide contains important instructions on how to train ML models within Synapse. - ## Overview Synapse's ML training is implemented primarily in [train_model.py](train_model.py). @@ -35,7 +33,7 @@ Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https: ## Running Locally -### On a local computer +### On your machine 1. Create the conda environment defined in the lock file (only once): ```bash From 196144109a366a3a399e74779dd0252d771ff890 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 11:20:47 -0800 Subject: [PATCH 09/28] Fix NERSC code instructions --- ml/README.md | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/ml/README.md b/ml/README.md index d29dcfa8..b7f6d827 100644 --- a/ml/README.md +++ b/ml/README.md @@ -67,15 +67,15 @@ Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https: 1. Create the conda environment defined in the lock file (only once): ```bash module load python - conda activate + conda activate # your own user base environment conda install -c conda-forge conda-lock # if conda-lock is not installed - conda-lock install --prefix /global/cfs/cdirs/m558/$(whoami)/sw/perlmutter/synapse-ml environment-lock.yml + conda-lock install --name synapse-ml environment-lock.yml ``` 2. Activate the conda environment: ```bash module load python - conda activate /global/cfs/cdirs/m558/$(whoami)/sw/perlmutter/synapse-ml + conda activate synapse-ml ``` 3. Set up database settings (read-write): @@ -95,10 +95,8 @@ To run the Docker container manually on Perlmutter: 1. Log in to Perlmutter and pull the container: ```bash ssh perlmutter-p1.nersc.gov - podman-hpc login --username $USER registry.nersc.gov # Password: your NERSC password without 2FA - podman-hpc pull registry.nersc.gov/m558/superfacility/synapse-ml:latest ``` @@ -107,7 +105,6 @@ To run the Docker container manually on Perlmutter: 3. Allocate a GPU node and run the container: ```bash salloc -N 1 --ntasks-per-node=1 -t 1:00:00 -q interactive -C gpu --gpu-bind=single:1 -c 32 -G 1 -A m558 - podman-hpc run --gpu -v /etc/localtime:/etc/localtime -v $HOME/db.profile:/root/db.profile -v /path/to/config.yaml:/app/ml/config.yaml --rm -it registry.nersc.gov/m558/superfacility/synapse-ml:latest python -u /app/ml/train_model.py --test --config_file /app/ml/config.yaml --model NN ``` Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. From 949a7975f9d3660e6aa5605b7f1d1987e6c4649e Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 11:31:12 -0800 Subject: [PATCH 10/28] Remove duplicate section --- ml/README.md | 7 +------ 1 file changed, 1 insertion(+), 6 deletions(-) diff --git a/ml/README.md b/ml/README.md index b7f6d827..5d5b56e3 100644 --- a/ml/README.md +++ b/ml/README.md @@ -134,12 +134,7 @@ conda-lock --file environment.yml --lockfile environment-lock.yml docker build --platform linux/amd64 -t synapse-ml -f ml.Dockerfile . ``` -3. (Optional) As you develop the container, you might want to prune old, unused images periodically in order to free space on your development machine: - ```bash - docker system prune -a - ``` - -4. Publish the container privately to [NERSC registry](https://registry.nersc.gov): +3. Publish the container privately to [NERSC registry](https://registry.nersc.gov): ```bash docker login registry.nersc.gov # Username: your NERSC username From 588a12e1c42eb158dca2dc27ac7ab5648aca9926 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 11:34:55 -0800 Subject: [PATCH 11/28] Move note/warning to appropriate location --- ml/README.md | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/ml/README.md b/ml/README.md index 5d5b56e3..fd2bc79d 100644 --- a/ml/README.md +++ b/ml/README.md @@ -90,6 +90,15 @@ Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https: ## Running in Docker +> [!NOTE] +> When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. +> Since this is a non-interactive, non-user account, we also use a custom user to pull the image from the [NERSC registry](https://registry.nersc.gov) to Perlmutter. +> The registry login credentials need to be prepared (only once) in the `$HOME` of user `sf558` (`/global/homes/s/sf558/`), in a file named `registry.profile` with the following content: +> ```bash +> export REGISTRY_USER="robot\$m558+perlmutter-nersc-gov" +> export REGISTRY_PASSWORD="..." +> ``` + To run the Docker container manually on Perlmutter: 1. Log in to Perlmutter and pull the container: @@ -155,15 +164,6 @@ conda-lock --file environment.yml --lockfile environment-lock.yml docker system prune -a ``` -> [!NOTE] -> When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. -> Since this is a non-interactive, non-user account, we also use a custom user to pull the image from the [NERSC registry](https://registry.nersc.gov) to Perlmutter. -> The registry login credentials need to be prepared (only once) in the `$HOME` of user `sf558` (`/global/homes/s/sf558/`), in a file named `registry.profile` with the following content: -> ```bash -> export REGISTRY_USER="robot\$m558+perlmutter-nersc-gov" -> export REGISTRY_PASSWORD="..." -> ``` - ## References * [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) From d65c23742d2096786ab83c6355fe3fe1fc7cb73b Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 11:35:07 -0800 Subject: [PATCH 12/28] Change NOTE to WARNING --- ml/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ml/README.md b/ml/README.md index fd2bc79d..ef6f0706 100644 --- a/ml/README.md +++ b/ml/README.md @@ -90,7 +90,7 @@ Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https: ## Running in Docker -> [!NOTE] +> [!WARNING] > When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. > Since this is a non-interactive, non-user account, we also use a custom user to pull the image from the [NERSC registry](https://registry.nersc.gov) to Perlmutter. > The registry login credentials need to be prepared (only once) in the `$HOME` of user `sf558` (`/global/homes/s/sf558/`), in a file named `registry.profile` with the following content: From b99d323a597145c17af426e4853e325bc33cc2cf Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 11:47:14 -0800 Subject: [PATCH 13/28] Final updates --- dashboard/README.md | 4 ++-- ml/README.md | 13 ++++++++----- 2 files changed, 10 insertions(+), 7 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index 17be92a8..cad247f5 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -7,7 +7,7 @@ * [On your machine](#On-your-machine) * [Running in Docker](#Running-in-Docker) * [How to get the Superfacility API credentials](#How-to-get-the-Superfacility-API-credentials) -* [For Developers](#For-Developers) +* [For Maintainers](#For-Maintainers) * [How to generate the conda environment lock file](#How-to-generate-the-conda-environment-lock-file) * [How to build and publish the Docker container](#How-to-build-and-publish-the-Docker-container) * [References](#References) @@ -111,7 +111,7 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli 7. Run `chmod 600 priv_key.pem` to change the permissions of your private key file to read/write only. -## For Developers +## For Maintainers ### How to generate the conda environment lock file diff --git a/ml/README.md b/ml/README.md index ef6f0706..7c3eb025 100644 --- a/ml/README.md +++ b/ml/README.md @@ -7,7 +7,7 @@ * [On your machine](#On-your-machine) * [At NERSC](#At-NERSC) * [Running in Docker](#Running-in-Docker) -* [For Developers](#For-Developers) +* [For Maintainers](#For-Maintainers) * [How to generate the conda environment lock file](#How-to-generate-the-conda-environment-lock-file) * [How to build and publish the Docker container](#How-to-build-and-publish-the-Docker-container) * [References](#References) @@ -21,9 +21,10 @@ ML models can be trained in two distinct ways: 1. In a local Python environment, for development, testing and debugging. -2. Through the dashboard (by clicking the ``Train`` button) or through SLURM (by running ``sbatch training_pm.sbatch``). - In both cases, the training runs in a Docker container at NERSC. - This Docker container is pulled from the [NERSC registry](https://registry.nersc.gov) and does not reflect any local changes you may have made to [train_model.py](train_model.py), unless you re-build and re-deploy the container first. +2. In a Docker container at NERSC, either manually or deployed through Spin. +In production, users trigger these jobs by clicking the "Train" button in the dashboard and no manual container management is required. +Note that the Docker container is pulled from the [NERSC registry](https://registry.nersc.gov) and does not reflect any local changes you may have made to [train_model.py](train_model.py), unless you re-build and re-deploy the container first. +For development, testing and debugging, you can either submit a training job via `sbatch training_pm.sbatch` or run the Docker container manually on Perlmutter. The following sections describe in more detail these two ways of training ML models. @@ -90,6 +91,8 @@ Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https: ## Running in Docker +The instructions below are for development, testing, and debugging purposes, allowing you to run the container manually on Perlmutter. + > [!WARNING] > When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. > Since this is a non-interactive, non-user account, we also use a custom user to pull the image from the [NERSC registry](https://registry.nersc.gov) to Perlmutter. @@ -118,7 +121,7 @@ To run the Docker container manually on Perlmutter: ``` Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. -## For Developers +## For Maintainers ### How to generate the conda environment lock file From 1901f69b8484000b78a04961fc1b2e10ef3e4796 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni <59625522+EZoni@users.noreply.github.com> Date: Wed, 4 Feb 2026 14:11:43 -0800 Subject: [PATCH 14/28] Update the dashboard README --- dashboard/README.md | 158 +++++++++++++++++++++++++------------------- 1 file changed, 91 insertions(+), 67 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index cad247f5..d608d6cc 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -1,92 +1,104 @@ -# Dashboard - -## Table of Contents +# Table of Contents * [Overview](#Overview) -* [Prerequisites](#Prerequisites) -* [Running Locally](#Running-Locally) - * [On your machine](#On-your-machine) -* [Running in Docker](#Running-in-Docker) -* [How to get the Superfacility API credentials](#How-to-get-the-Superfacility-API-credentials) +* [Run the Dashboard Locally](#Run-the-Dashboard-Locally) + * [Without Docker](#Without-Docker) + * [With Docker](#With-Docker) +* [Run the Dashboard at NERSC](#Run-the-Dashboard-at-NERSC) +* [Get the Superfacility API Credentials](#Get-the-Superfacility-API-Credentials) * [For Maintainers](#For-Maintainers) - * [How to generate the conda environment lock file](#How-to-generate-the-conda-environment-lock-file) - * [How to build and publish the Docker container](#How-to-build-and-publish-the-Docker-container) + * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) + * [Push the Docker container to NERSC](#Push-the-Docker-container-to-NERSC) * [References](#References) +# Overview -## Overview - -The Synapse dashboard provides a web-based interface for visualizing and interacting with data from experiments, simulations, and ML models. +The Synapse dashboard provides a web interface for working with data from experiments, simulations, and ML models. The dashboard can be run in two distinct ways: -1. In a local Python environment, for development, testing and debugging. +1. Locally on your computer. -2. In a Docker container, either locally or deployed at NERSC through Spin. +2. At NERSC through Spin. -The following sections describe in more detail these two ways of running the dashboard. +# Run the Dashboard Locally -## Prerequisites +This section describes how to develop and use the dashboard locally. -Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https://docs.docker.com/). +## Without Docker -## Running Locally +### Prepare the conda environment -### On your machine +1. Activate the conda environment `base`: +```bash +conda activate base +``` -1. Create the conda environment defined in the lock file (only once): - ```bash - conda activate base - conda install -c conda-forge conda-lock # if conda-lock is not installed - conda-lock install --name synapse-gui environment-lock.yml - ``` +2. Install `conda-lock`, if not installed yet: +```bash +conda install -c conda-forge conda-lock # if conda-lock is not installed +``` + +3. Create the conda environment `synapse-gui`: +```bash +conda-lock install --name synapse-gui environment-lock.yml +``` + +### Run the Dashboard -2. Open a separate terminal and keep it open while SSH forwarding the database connection: +1. Create an SSH tunnel to access the MongoDB database at NERSC (in a separate terminal): ```bash ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N ``` -3. Activate the conda environment: - ```bash - conda activate synapse-gui - ``` +2. Move to the [dashboard/](./) directory. -4. Set up database settings (read-only): +3. Set up the database settings (read-only): ```bash export SF_DB_HOST='127.0.0.1' export SF_DB_READONLY_PASSWORD='your_password_here' # Use SINGLE quotes around the password! ``` -5. Run the dashboard from the `dashboard/` folder via the web browser interface: +4. Activate the conda environment `synapse-gui`: ```bash - python -u app.py --port 8080 + conda activate synapse-gui ``` - You can also run the dashboard as a desktop application as follows: + +5. Run the dashboard as a web application: ```bash - python -m pip install pywebview[qt] - export PYWEBVIEW_GUI=qt - python -u app.py --app + python -u app.py --port 8080 ``` -6. Terminate the application via `Ctrl` + `C`. +## With Docker -## Running in Docker +### Run the Dashboard -1. Open a separate terminal and keep it open while SSH forwarding the database connection: +1. Create an SSH tunnel to access the MongoDB database at NERSC (in a separate terminal): ```bash ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N ``` -2. Run the Docker container: +2. Move to the [root directory](../) of the repository. + +3. Build the Docker image: + ```bash + docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile + ``` + +4. Run the Docker container: ```bash docker run --network=host -v /etc/localtime:/etc/localtime -v $PWD/ml:/app/ml -e SF_DB_HOST='127.0.0.1' -e SF_DB_READONLY_PASSWORD='your_password_here' synapse-gui ``` - For debugging, you can also enter the container without starting the app: + For debugging, you can enter the container without starting the app: ```bash docker run --network=host -v /etc/localtime:/etc/localtime -v $PWD/ml:/app/ml -e SF_DB_HOST='127.0.0.1' -e SF_DB_READONLY_PASSWORD='your_password_here' -it synapse-gui bash ``` Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. -## How to get the Superfacility API credentials +# Run the Dashboard at NERSC + +Coming soon. + +# Get the Superfacility API Credentials Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#client](https://docs.nersc.gov/services/sfapi/authentication/#client): @@ -111,52 +123,64 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli 7. Run `chmod 600 priv_key.pem` to change the permissions of your private key file to read/write only. -## For Maintainers +# For Maintainers -### How to generate the conda environment lock file +## Generate the conda environment lock file -A new conda environment lock file can be generated by running the following commands: +1. Move to the directory [dashboard/](.). -```bash -conda activate base -conda install -c conda-forge conda-lock # if conda-lock is not installed -conda-lock --file environment.yml --lockfile environment-lock.yml -``` +2. Activate the conda environment `base`: + ```bash + conda activate base + ``` -### How to build and publish the Docker container +4. Install `conda-lock`, if not installed yet: + ```bash + conda install -c conda-forge conda-lock + ``` + +5. Generate the conda environment lock file: + ```bash + conda-lock --file environment.yml --lockfile environment-lock.yml + ``` + +## Push the Docker container to NERSC > [!WARNING] > Pushing a new Docker container affects the production dashboard deployed at NERSC through Spin. -1. Move to the root directory of the repository. +> [!TIP] +> Prune old, unused images periodically in order to free up space on your machine: +> ```bash +> docker system prune -a +> ``` -2. Build the Docker image based on `Dockerfile`: - ```bash - docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile . - ``` +1. Move to the root directory of the repository. -3. Publish the container privately to [NERSC registry](https://registry.nersc.gov): +2. Login to the [NERSC registry](https://registry.nersc.gov): ```bash docker login registry.nersc.gov # Username: your NERSC username # Password: your NERSC password without 2FA ``` + +3. Tag the Docker image: ```bash docker tag synapse-gui:latest registry.nersc.gov/m558/superfacility/synapse-gui:latest docker tag synapse-gui:latest registry.nersc.gov/m558/superfacility/synapse-gui:$(date "+%y.%m") - docker push -a registry.nersc.gov/m558/superfacility/synapse-gui - ``` - This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via - ```bash - python publish_container.py --gui ``` -4. (Optional) As you develop the container, you might want to prune old, unused images periodically in order to free space on your development machine: +4. Push the Docker container: ```bash - docker system prune -a + docker push -a registry.nersc.gov/m558/superfacility/synapse-gui ``` +This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via +```bash +python publish_container.py --gui +``` + ## References * [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) -* [Superfacility API authentication](https://docs.nersc.gov/services/sfapi/authentication/#client) \ No newline at end of file +* [Superfacility API authentication](https://docs.nersc.gov/services/sfapi/authentication/#client) From 07237d5855753fac51366bd88e522753f65f66f1 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni <59625522+EZoni@users.noreply.github.com> Date: Wed, 4 Feb 2026 15:28:54 -0800 Subject: [PATCH 15/28] Update the ML training README --- ml/README.md | 217 ++++++++++++++++++++++++++++++++------------------- 1 file changed, 138 insertions(+), 79 deletions(-) diff --git a/ml/README.md b/ml/README.md index 7c3eb025..36ecf84d 100644 --- a/ml/README.md +++ b/ml/README.md @@ -1,173 +1,232 @@ -# ML Training - -## Table of Contents +# Table of Contents * [Overview](#Overview) -* [Prerequisites](#Prerequisites) -* [Running Locally](#Running-Locally) - * [On your machine](#On-your-machine) - * [At NERSC](#At-NERSC) -* [Running in Docker](#Running-in-Docker) +* [Train ML Models Locally](#Train-ML-Models-Locally) + * [Without Docker](#Without-Docker) + * [With Docker](#With-Docker) +* [Train ML Models at NERSC](#Train-ML-Models-at-NERSC) + * [Manually without Docker](#Manually-without-Docker) + * [Manually With Docker](#Manually-with-Docker) + * [Through the dashboard](#With-the-dashboard) * [For Maintainers](#For-Maintainers) - * [How to generate the conda environment lock file](#How-to-generate-the-conda-environment-lock-file) - * [How to build and publish the Docker container](#How-to-build-and-publish-the-Docker-container) + * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) + * [Build and push the Docker container to NERSC](#Build-and-push-the-Docker-container-to-NERSC) * [References](#References) - -## Overview +# Overview Synapse's ML training is implemented primarily in [train_model.py](train_model.py). ML models can be trained in two distinct ways: -1. In a local Python environment, for development, testing and debugging. - -2. In a Docker container at NERSC, either manually or deployed through Spin. -In production, users trigger these jobs by clicking the "Train" button in the dashboard and no manual container management is required. -Note that the Docker container is pulled from the [NERSC registry](https://registry.nersc.gov) and does not reflect any local changes you may have made to [train_model.py](train_model.py), unless you re-build and re-deploy the container first. -For development, testing and debugging, you can either submit a training job via `sbatch training_pm.sbatch` or run the Docker container manually on Perlmutter. +1. Locally on your computer. -The following sections describe in more detail these two ways of training ML models. +2. At NERSC, either manually or through the dashboard. -## Prerequisites +# Train ML Models Locally -Make sure you have installed [conda](https://docs.conda.io/) and [Docker](https://docs.docker.com/). +This section describes how to train ML models locally. -## Running Locally +## Without Docker -### On your machine +### Prepare the conda environment -1. Create the conda environment defined in the lock file (only once): +1. Activate the conda environment `base`: ```bash conda activate base - conda install -c conda-forge conda-lock # if conda-lock is not installed + ``` + +2. Install `conda-lock`, if not installed yet: + ```bash + conda install -c conda-forge conda-lock + ``` + +3. Create the conda environment `synapse-ml`: + ```bash conda-lock install --name synapse-ml environment-lock.yml ``` -2. Open a separate terminal and keep it open while SSH forwarding the database connection: +### Run the training + +1. Create an SSH tunnel to access the MongoDB database at NERSC (in a separate terminal): ```bash ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N ``` -3. Activate the conda environment: +2. Move to the [ml/](./) directory. + +3. Set up the database settings (read-write): ```bash - conda activate synapse-ml + export SF_DB_ADMIN_PASSWORD='your_password_here' # Use SINGLE quotes around the password! ``` -4. Set up database settings (read-write): +4. Activate the conda environment `synapse-ml`: ```bash - export SF_DB_ADMIN_PASSWORD='your_password_here' # Use SINGLE quotes around the password! + conda activate synapse-ml ``` 5. Run the ML training script in test mode: ```bash - python train_model.py --test --model --config_file + python train_model.py --test --model --config_file ``` -### At NERSC +## With Docker + +Coming soon. -1. Create the conda environment defined in the lock file (only once): +# Train ML Models at NERSC + +This section describes how to train ML models at NERSC. + +## Manually without Docker + +### Prepare the conda environment + +1. Activate your own user base conda environment: ```bash module load python - conda activate # your own user base environment - conda install -c conda-forge conda-lock # if conda-lock is not installed - conda-lock install --name synapse-ml environment-lock.yml + conda activate ``` -2. Activate the conda environment: +2. Install `conda-lock`, if not installed yet: ```bash - module load python - conda activate synapse-ml + conda install -c conda-forge conda-lock ``` -3. Set up database settings (read-write): +3. Create the conda environment `synapse-ml`: + ```bash + conda-lock install --name synapse-ml environment-lock.yml + ``` + +### Run the training + +1. Move to the [ml/](./) directory. + +2. Set up the database settings (read-write): ```bash export SF_DB_ADMIN_PASSWORD='your_password_here' # Use SINGLE quotes around the password! ``` -4. Run the ML training script in test mode: +3. Activate the conda environment `synapse-ml`: ```bash - python train_model.py --test --model --config_file + module load python + conda activate synapse-ml ``` -## Running in Docker +4. Run the ML training script in test mode: + ```bash + python train_model.py --test --model --config_file + ``` -The instructions below are for development, testing, and debugging purposes, allowing you to run the container manually on Perlmutter. +## Manually with Docker > [!WARNING] -> When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. -> Since this is a non-interactive, non-user account, we also use a custom user to pull the image from the [NERSC registry](https://registry.nersc.gov) to Perlmutter. -> The registry login credentials need to be prepared (only once) in the `$HOME` of user `sf558` (`/global/homes/s/sf558/`), in a file named `registry.profile` with the following content: -> ```bash -> export REGISTRY_USER="robot\$m558+perlmutter-nersc-gov" -> export REGISTRY_PASSWORD="..." -> ``` +> Note that the Docker container is pulled from the [NERSC registry](https://registry.nersc.gov) and does not reflect any local changes you may have made to [train_model.py](train_model.py), unless you re-build and re-deploy the container first. -To run the Docker container manually on Perlmutter: - -1. Log in to Perlmutter and pull the container: +1. Log in to Perlmutter: ```bash ssh perlmutter-p1.nersc.gov + ``` + +2. Ensure the file `$HOME/db.profile` contains the line `export SF_DB_ADMIN_PASSWORD='your_password_here'` with the read-write password to the database. + +3. Pull the Docker container: + ```bash podman-hpc login --username $USER registry.nersc.gov # Password: your NERSC password without 2FA podman-hpc pull registry.nersc.gov/m558/superfacility/synapse-ml:latest ``` -2. Ensure the file `$HOME/db.profile` contains a line `export SF_DB_ADMIN_PASSWORD=...` with the read-write password to the database. - -3. Allocate a GPU node and run the container: +4. Allocate a GPU node and run the container: ```bash salloc -N 1 --ntasks-per-node=1 -t 1:00:00 -q interactive -C gpu --gpu-bind=single:1 -c 32 -G 1 -A m558 podman-hpc run --gpu -v /etc/localtime:/etc/localtime -v $HOME/db.profile:/root/db.profile -v /path/to/config.yaml:/app/ml/config.yaml --rm -it registry.nersc.gov/m558/superfacility/synapse-ml:latest python -u /app/ml/train_model.py --test --config_file /app/ml/config.yaml --model NN ``` Note that `-v /etc/localtime:/etc/localtime` is necessary to synchronize the time zone in the container with the host machine. -## For Maintainers +## Through the dashboard -### How to generate the conda environment lock file +> [!WARNING] +> When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. +> Since this is a non-interactive, non-user account, we also use a custom user to pull the image from the [NERSC registry](https://registry.nersc.gov) to Perlmutter. +> The registry login credentials need to be prepared (only once) in the `$HOME` of user `sf558` (`/global/homes/s/sf558/`), in a file named `registry.profile` with the following content: +> ```bash +> export REGISTRY_USER="robot\$m558+perlmutter-nersc-gov" +> export REGISTRY_PASSWORD="..." +> ``` + +Coming soon. + +# For Maintainers -A new conda environment lock file can be generated by running the following commands: +## Generate the conda environment lock file -```bash -conda activate base -conda install -c conda-forge conda-lock # if conda-lock is not installed -conda-lock --file environment.yml --lockfile environment-lock.yml -``` +1. Move to the directory [ml/](./). -### How to build and publish the Docker container +2. Activate the conda environment `base`: + ``` + conda activate base + ``` + +3. Install `conda-lock` if not installed yet: + ```bash + conda install -c conda-forge conda-lock + ``` + +4. Generate the conda environment lock file: + ```bash + conda-lock --file environment.yml --lockfile environment-lock.yml + ``` + +## Build and push the Docker container to NERSC > [!WARNING] -> Pushing a new Docker container affects training jobs launched from your locally-deployed dashboard, but also from the production dashboard (deployed at NERSC through Spin), because in both cases the ML training runs in a Docker container at NERSC, which is pulled from the [NERSC registry](https://registry.nersc.gov). +> Pushing a new Docker container affects both the ML training jobs launched from a dashboard deployed locally and the ML training jobs launched from the dashboard deployed at NERSC, because in both cases the ML training runs in a Docker container pulled from the [NERSC registry](https://registry.nersc.gov). > Currently, this is the only way to test the end-to-end integration of the dashboard with the ML training workflow. +> [!NOTE] +> This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via +> ```bash +> python publish_container.py --ml +> ``` + +> [!TIP] +> Prune old, unused images periodically in order to free up space on your machine: +> ```bash +> docker system prune -a +> ``` + +### Build the Docker container + 1. Move to the root directory of the repository. -2. Build the Docker image based on `Dockerfile`: +2. Build the Docker image: ```bash - docker build --platform linux/amd64 -t synapse-ml -f ml.Dockerfile . + docker build --platform linux/amd64 -t synapse-ml -f ml.Dockerfile ``` -3. Publish the container privately to [NERSC registry](https://registry.nersc.gov): +### Push the Docker container + +1. Move to the root directory of the repository. + +2. Login to the [NERSC registry](https://registry.nersc.gov): ```bash docker login registry.nersc.gov # Username: your NERSC username # Password: your NERSC password without 2FA ``` + +3. Tag the Docker image: ```bash docker tag synapse-ml:latest registry.nersc.gov/m558/superfacility/synapse-ml:latest docker tag synapse-ml:latest registry.nersc.gov/m558/superfacility/synapse-ml:$(date "+%y.%m") - docker push -a registry.nersc.gov/m558/superfacility/synapse-ml - ``` - This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via - ```bash - python publish_container.py --ml ``` -4. (Optional) As you develop the container, you might want to prune old, unused images periodically in order to free space on your development machine: +4. Push the Docker container: ```bash - docker system prune -a + docker push -a registry.nersc.gov/m558/superfacility/synapse-ml ``` -## References +# References * [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) -* [Podman at NERSC](https://docs.nersc.gov/development/containers/podman-hpc/overview/) \ No newline at end of file +* [Podman at NERSC](https://docs.nersc.gov/development/containers/podman-hpc/overview/) From 0942dbb2410b6d027e488fdd75ae5340530ef327 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 15:34:15 -0800 Subject: [PATCH 16/28] Minor fixes to both README files --- dashboard/README.md | 40 +++++++++++++++++++++++++--------------- ml/README.md | 13 +++++++------ 2 files changed, 32 insertions(+), 21 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index d608d6cc..b24df330 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -7,7 +7,7 @@ * [Get the Superfacility API Credentials](#Get-the-Superfacility-API-Credentials) * [For Maintainers](#For-Maintainers) * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) - * [Push the Docker container to NERSC](#Push-the-Docker-container-to-NERSC) + * [Build and push the Docker container to NERSC](#Build-and-push-the-Docker-container-to-NERSC) * [References](#References) # Overview @@ -33,7 +33,7 @@ This section describes how to develop and use the dashboard locally. conda activate base ``` -2. Install `conda-lock`, if not installed yet: +2. Install `conda-lock` if not installed yet: ```bash conda install -c conda-forge conda-lock # if conda-lock is not installed ``` @@ -79,10 +79,7 @@ conda-lock install --name synapse-gui environment-lock.yml 2. Move to the [root directory](../) of the repository. -3. Build the Docker image: - ```bash - docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile - ``` +3. Build the Docker image as described [below](#build-the-docker-image). 4. Run the Docker container: ```bash @@ -96,7 +93,8 @@ conda-lock install --name synapse-gui environment-lock.yml # Run the Dashboard at NERSC -Coming soon. +Connect to the [dashboard](https://bellasuperfacility.lbl.gov/) deployed at NERSC through Spin and play around! +Remember that you need to upload valid Superfacility API credentials in order to launch simulations or train ML models directly from the dashboard. # Get the Superfacility API Credentials @@ -134,7 +132,7 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli conda activate base ``` -4. Install `conda-lock`, if not installed yet: +4. Install `conda-lock` if not installed yet: ```bash conda install -c conda-forge conda-lock ``` @@ -144,17 +142,34 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli conda-lock --file environment.yml --lockfile environment-lock.yml ``` -## Push the Docker container to NERSC +## Build and push the Docker container to NERSC > [!WARNING] > Pushing a new Docker container affects the production dashboard deployed at NERSC through Spin. +> [!NOTE] +> This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via +> ```bash +> python publish_container.py --gui +> ``` + > [!TIP] > Prune old, unused images periodically in order to free up space on your machine: > ```bash > docker system prune -a > ``` +### Build the Docker image + +1. Move to the root directory of the repository. + +2. Build the Docker image: + ```bash + docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile + ``` + +### Push the Docker container + 1. Move to the root directory of the repository. 2. Login to the [NERSC registry](https://registry.nersc.gov): @@ -175,12 +190,7 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli docker push -a registry.nersc.gov/m558/superfacility/synapse-gui ``` -This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via -```bash -python publish_container.py --gui -``` - -## References +# References * [Using NERSC's `registry.nersc.gov`](https://docs.nersc.gov/development/containers/registry/) * [Superfacility API authentication](https://docs.nersc.gov/services/sfapi/authentication/#client) diff --git a/ml/README.md b/ml/README.md index 36ecf84d..17d5eb85 100644 --- a/ml/README.md +++ b/ml/README.md @@ -6,7 +6,7 @@ * [Train ML Models at NERSC](#Train-ML-Models-at-NERSC) * [Manually without Docker](#Manually-without-Docker) * [Manually With Docker](#Manually-with-Docker) - * [Through the dashboard](#With-the-dashboard) + * [Through the dashboard](#Through-the-dashboard) * [For Maintainers](#For-Maintainers) * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) * [Build and push the Docker container to NERSC](#Build-and-push-the-Docker-container-to-NERSC) @@ -35,7 +35,7 @@ This section describes how to train ML models locally. conda activate base ``` -2. Install `conda-lock`, if not installed yet: +2. Install `conda-lock` if not installed yet: ```bash conda install -c conda-forge conda-lock ``` @@ -87,7 +87,7 @@ This section describes how to train ML models at NERSC. conda activate ``` -2. Install `conda-lock`, if not installed yet: +2. Install `conda-lock` if not installed yet: ```bash conda install -c conda-forge conda-lock ``` @@ -146,7 +146,7 @@ This section describes how to train ML models at NERSC. ## Through the dashboard > [!WARNING] -> When we run ML training jobs through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. +> When we train ML models through the dashboard, we use NERSC's Superfacility API with the collaboration account `sf558`. > Since this is a non-interactive, non-user account, we also use a custom user to pull the image from the [NERSC registry](https://registry.nersc.gov) to Perlmutter. > The registry login credentials need to be prepared (only once) in the `$HOME` of user `sf558` (`/global/homes/s/sf558/`), in a file named `registry.profile` with the following content: > ```bash @@ -154,7 +154,8 @@ This section describes how to train ML models at NERSC. > export REGISTRY_PASSWORD="..." > ``` -Coming soon. +Connect to the [dashboard](https://bellasuperfacility.lbl.gov/) deployed at NERSC through Spin and click the `Train` button in the `ML` panel. +Remember that you need to upload valid Superfacility API credentials in order to launch simulations or train ML models directly from the dashboard. # For Maintainers @@ -195,7 +196,7 @@ Coming soon. > docker system prune -a > ``` -### Build the Docker container +### Build the Docker image 1. Move to the root directory of the repository. From 37f8f307ea51e55171d7014f46b146bba15f0dfa Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 15:54:42 -0800 Subject: [PATCH 17/28] Fix TOC formatting --- dashboard/README.md | 2 +- ml/README.md | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index b24df330..ae69c121 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -1,7 +1,7 @@ # Table of Contents * [Overview](#Overview) * [Run the Dashboard Locally](#Run-the-Dashboard-Locally) - * [Without Docker](#Without-Docker) + * [Without Docker](#Without-Docker) * [With Docker](#With-Docker) * [Run the Dashboard at NERSC](#Run-the-Dashboard-at-NERSC) * [Get the Superfacility API Credentials](#Get-the-Superfacility-API-Credentials) diff --git a/ml/README.md b/ml/README.md index 17d5eb85..a507880a 100644 --- a/ml/README.md +++ b/ml/README.md @@ -4,11 +4,11 @@ * [Without Docker](#Without-Docker) * [With Docker](#With-Docker) * [Train ML Models at NERSC](#Train-ML-Models-at-NERSC) - * [Manually without Docker](#Manually-without-Docker) - * [Manually With Docker](#Manually-with-Docker) + * [Manually without Docker](#Manually-without-Docker) + * [Manually with Docker](#Manually-with-Docker) * [Through the dashboard](#Through-the-dashboard) * [For Maintainers](#For-Maintainers) - * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) + * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) * [Build and push the Docker container to NERSC](#Build-and-push-the-Docker-container-to-NERSC) * [References](#References) From e981551a3037664f522acac360976c220f1a4ab9 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 15:58:13 -0800 Subject: [PATCH 18/28] Fix wrong Docker build command --- dashboard/README.md | 2 +- ml/README.md | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index ae69c121..c1a8b982 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -165,7 +165,7 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli 2. Build the Docker image: ```bash - docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile + docker build --platform linux/amd64 -t synapse-gui -f dashboard.Dockerfile . ``` ### Push the Docker container diff --git a/ml/README.md b/ml/README.md index a507880a..7581120c 100644 --- a/ml/README.md +++ b/ml/README.md @@ -202,7 +202,7 @@ Remember that you need to upload valid Superfacility API credentials in order to 2. Build the Docker image: ```bash - docker build --platform linux/amd64 -t synapse-ml -f ml.Dockerfile + docker build --platform linux/amd64 -t synapse-ml -f ml.Dockerfile . ``` ### Push the Docker container From 65d06c9e84273c96bb3db5373ae594e6a4b59261 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 15:59:44 -0800 Subject: [PATCH 19/28] Fix TOC formatting --- dashboard/README.md | 4 ++-- ml/README.md | 8 ++++---- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index c1a8b982..12ed5ef4 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -6,8 +6,8 @@ * [Run the Dashboard at NERSC](#Run-the-Dashboard-at-NERSC) * [Get the Superfacility API Credentials](#Get-the-Superfacility-API-Credentials) * [For Maintainers](#For-Maintainers) - * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) - * [Build and push the Docker container to NERSC](#Build-and-push-the-Docker-container-to-NERSC) + * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) + * [Build and push the Docker container to NERSC](#Build-and-push-the-Docker-container-to-NERSC) * [References](#References) # Overview diff --git a/ml/README.md b/ml/README.md index 7581120c..500742f2 100644 --- a/ml/README.md +++ b/ml/README.md @@ -4,11 +4,11 @@ * [Without Docker](#Without-Docker) * [With Docker](#With-Docker) * [Train ML Models at NERSC](#Train-ML-Models-at-NERSC) - * [Manually without Docker](#Manually-without-Docker) + * [Manually without Docker](#Manually-without-Docker) * [Manually with Docker](#Manually-with-Docker) - * [Through the dashboard](#Through-the-dashboard) + * [Through the dashboard](#Through-the-dashboard) * [For Maintainers](#For-Maintainers) - * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) + * [Generate the conda environment lock file](#Generate-the-conda-environment-lock-file) * [Build and push the Docker container to NERSC](#Build-and-push-the-Docker-container-to-NERSC) * [References](#References) @@ -164,7 +164,7 @@ Remember that you need to upload valid Superfacility API credentials in order to 1. Move to the directory [ml/](./). 2. Activate the conda environment `base`: - ``` + ```bash conda activate base ``` From 0e06f3f670c39aa0c086307335d419c2ce1f5e93 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 16:01:06 -0800 Subject: [PATCH 20/28] Fix wrong numbering --- dashboard/README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index 12ed5ef4..57999620 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -132,12 +132,12 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli conda activate base ``` -4. Install `conda-lock` if not installed yet: +3. Install `conda-lock` if not installed yet: ```bash conda install -c conda-forge conda-lock ``` -5. Generate the conda environment lock file: +4. Generate the conda environment lock file: ```bash conda-lock --file environment.yml --lockfile environment-lock.yml ``` From 2fb75896b4cf7384850485d58e9a1c32b6822454 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 16:01:28 -0800 Subject: [PATCH 21/28] Fix trailing space --- dashboard/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dashboard/README.md b/dashboard/README.md index 57999620..053568d9 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -187,7 +187,7 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli 4. Push the Docker container: ```bash - docker push -a registry.nersc.gov/m558/superfacility/synapse-gui + docker push -a registry.nersc.gov/m558/superfacility/synapse-gui ``` # References From fedb38cafdef76c5550f900e9876e371b9bb585d Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 16:10:47 -0800 Subject: [PATCH 22/28] Add missing directory information --- dashboard/README.md | 8 +++++--- ml/README.md | 16 ++++++++++------ 2 files changed, 15 insertions(+), 9 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index 053568d9..f5a0327b 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -28,17 +28,19 @@ This section describes how to develop and use the dashboard locally. ### Prepare the conda environment -1. Activate the conda environment `base`: +1. Move to the [dashboard/](./) directory. + +2. Activate the conda environment `base`: ```bash conda activate base ``` -2. Install `conda-lock` if not installed yet: +3. Install `conda-lock` if not installed yet: ```bash conda install -c conda-forge conda-lock # if conda-lock is not installed ``` -3. Create the conda environment `synapse-gui`: +4. Create the conda environment `synapse-gui`: ```bash conda-lock install --name synapse-gui environment-lock.yml ``` diff --git a/ml/README.md b/ml/README.md index 500742f2..79e614ec 100644 --- a/ml/README.md +++ b/ml/README.md @@ -30,17 +30,19 @@ This section describes how to train ML models locally. ### Prepare the conda environment -1. Activate the conda environment `base`: +1. Move to the [ml/](./) directory. + +2. Activate the conda environment `base`: ```bash conda activate base ``` -2. Install `conda-lock` if not installed yet: +3. Install `conda-lock` if not installed yet: ```bash conda install -c conda-forge conda-lock ``` -3. Create the conda environment `synapse-ml`: +4. Create the conda environment `synapse-ml`: ```bash conda-lock install --name synapse-ml environment-lock.yml ``` @@ -81,18 +83,20 @@ This section describes how to train ML models at NERSC. ### Prepare the conda environment -1. Activate your own user base conda environment: +1. Move to the [ml/](./) directory. + +2. Activate your own user base conda environment: ```bash module load python conda activate ``` -2. Install `conda-lock` if not installed yet: +3. Install `conda-lock` if not installed yet: ```bash conda install -c conda-forge conda-lock ``` -3. Create the conda environment `synapse-ml`: +4. Create the conda environment `synapse-ml`: ```bash conda-lock install --name synapse-ml environment-lock.yml ``` From d40801b4354d924964614365e5fd681b8274a994 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 16:21:25 -0800 Subject: [PATCH 23/28] Convert NOTE to TIP --- dashboard/README.md | 4 ++-- ml/README.md | 4 ++-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index f5a0327b..67355b75 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -149,8 +149,8 @@ Following the instructions at [docs.nersc.gov/services/sfapi/authentication/#cli > [!WARNING] > Pushing a new Docker container affects the production dashboard deployed at NERSC through Spin. -> [!NOTE] -> This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via +> [!TIP] +> Run this workflow automatically with the Python script [publish_container.py](../publish_container.py): > ```bash > python publish_container.py --gui > ``` diff --git a/ml/README.md b/ml/README.md index 79e614ec..490633fb 100644 --- a/ml/README.md +++ b/ml/README.md @@ -188,8 +188,8 @@ Remember that you need to upload valid Superfacility API credentials in order to > Pushing a new Docker container affects both the ML training jobs launched from a dashboard deployed locally and the ML training jobs launched from the dashboard deployed at NERSC, because in both cases the ML training runs in a Docker container pulled from the [NERSC registry](https://registry.nersc.gov). > Currently, this is the only way to test the end-to-end integration of the dashboard with the ML training workflow. -> [!NOTE] -> This has been also automated through the Python script [publish_container.py](../publish_container.py), which can be executed via +> [!TIP] +> Run this workflow automatically with the Python script [publish_container.py](../publish_container.py): > ```bash > python publish_container.py --ml > ``` From a2753dc32c8ad3aeceb38d94dc75d84232064ea4 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 16:27:25 -0800 Subject: [PATCH 24/28] Remove redundant link --- dashboard/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dashboard/README.md b/dashboard/README.md index 67355b75..bf962202 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -79,7 +79,7 @@ conda-lock install --name synapse-gui environment-lock.yml ssh -L 27017:mongodb05.nersc.gov:27017 @dtn03.nersc.gov -N ``` -2. Move to the [root directory](../) of the repository. +2. Move to the root directory of the repository. 3. Build the Docker image as described [below](#build-the-docker-image). From 6eeb085499e8c4a35e2fd7e7da01b6cb9d68ad36 Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 16:41:37 -0800 Subject: [PATCH 25/28] Remove redundant comment --- dashboard/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dashboard/README.md b/dashboard/README.md index bf962202..cc4b9955 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -37,7 +37,7 @@ conda activate base 3. Install `conda-lock` if not installed yet: ```bash -conda install -c conda-forge conda-lock # if conda-lock is not installed +conda install -c conda-forge conda-lock ``` 4. Create the conda environment `synapse-gui`: From 7c5891ac62f89e4eb5f7f110dc2a7fc298dc2f2f Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Wed, 4 Feb 2026 16:44:59 -0800 Subject: [PATCH 26/28] Fix subtitle style --- dashboard/README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dashboard/README.md b/dashboard/README.md index cc4b9955..eabca095 100644 --- a/dashboard/README.md +++ b/dashboard/README.md @@ -45,7 +45,7 @@ conda install -c conda-forge conda-lock conda-lock install --name synapse-gui environment-lock.yml ``` -### Run the Dashboard +### Run the dashboard 1. Create an SSH tunnel to access the MongoDB database at NERSC (in a separate terminal): ```bash @@ -72,7 +72,7 @@ conda-lock install --name synapse-gui environment-lock.yml ## With Docker -### Run the Dashboard +### Run the dashboard 1. Create an SSH tunnel to access the MongoDB database at NERSC (in a separate terminal): ```bash From d552e6740078b8cfe5e55ce4d89e94c7311d8c3c Mon Sep 17 00:00:00 2001 From: Edoardo Zoni Date: Fri, 6 Feb 2026 10:36:22 -0800 Subject: [PATCH 27/28] Debug environment issue with PyTorch, CUDA --- ml/README.md | 2 +- ml/environment-lock.yml | 7662 +++++++++++---------------------------- ml/environment.yml | 5 +- ml/virtual-packages.yml | 10 + 4 files changed, 2130 insertions(+), 5549 deletions(-) create mode 100644 ml/virtual-packages.yml diff --git a/ml/README.md b/ml/README.md index 490633fb..d55a5e17 100644 --- a/ml/README.md +++ b/ml/README.md @@ -179,7 +179,7 @@ Remember that you need to upload valid Superfacility API credentials in order to 4. Generate the conda environment lock file: ```bash - conda-lock --file environment.yml --lockfile environment-lock.yml + conda-lock --file environment.yml --virtual-package-spec virtual-packages.yml --lockfile environment-lock.yml ``` ## Build and push the Docker container to NERSC diff --git a/ml/environment-lock.yml b/ml/environment-lock.yml index be273e64..289d5aea 100644 --- a/ml/environment-lock.yml +++ b/ml/environment-lock.yml @@ -13,17 +13,13 @@ version: 1 metadata: content_hash: - linux-64: f4ea886e5573988e3b8bfd8d45e5d74dc72f0b19abfb0ddc3e0b345c7e09de31 - osx-arm64: e9c6fceb795ceb2f22dc6c750c927be81258babc0d1ba9f14cba33306e2419a9 - osx-64: ee8a86840c6ea5fc6894634e92faa222cacffd23ad91305804b467fc83075a6c - win-64: d23cae135586cf31ef9c4f6f2272ece29b264736cdd996971c93ec92c45e5d49 + linux-64: 81b1254687611f89b40960559c4cf6136a2b63d070bcec452c190a455f267007 + osx-arm64: 2e3144d3f24ea1728f13acb0cd2a8f27cced4b702484d8336776f9a26b4a1c1d + osx-64: fc32ee6fa37cfbd9d6d76681ea639d0802abc2cab632711c75e2d87e6b0abdd4 + win-64: 40413f4bb063478164d92dddb7af269c5363809dc2c27b89bbf88a9cd6c97a0b channels: - url: conda-forge used_env_vars: [] - - url: nvidia - used_env_vars: [] - - url: pytorch - used_env_vars: [] platforms: - linux-64 - osx-arm64 @@ -93,30 +89,6 @@ package: sha256: 7842ddc678e77868ba7b92a726b437575b23aaec293bca0d40826f1026d90e27 category: main optional: false -- name: aiohappyeyeballs - version: 2.6.1 - manager: conda - platform: osx-64 - dependencies: - python: '>=3.9' - url: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.6.1-pyhd8ed1ab_0.conda - hash: - md5: 18fd895e0e775622906cdabfc3cf0fb4 - sha256: 7842ddc678e77868ba7b92a726b437575b23aaec293bca0d40826f1026d90e27 - category: main - optional: false -- name: aiohappyeyeballs - version: 2.6.1 - manager: conda - platform: osx-arm64 - dependencies: - python: '>=3.9' - url: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.6.1-pyhd8ed1ab_0.conda - hash: - md5: 18fd895e0e775622906cdabfc3cf0fb4 - sha256: 7842ddc678e77868ba7b92a726b437575b23aaec293bca0d40826f1026d90e27 - category: main - optional: false - name: aiohappyeyeballs version: 2.6.1 manager: conda @@ -152,45 +124,22 @@ package: category: main optional: false - name: aiohttp - version: 3.13.3 + version: 3.9.5 manager: conda platform: osx-64 dependencies: - __osx: '>=10.13' - aiohappyeyeballs: '>=2.5.0' - aiosignal: '>=1.4.0' - attrs: '>=17.3.0' - frozenlist: '>=1.1.1' - multidict: '>=4.5,<7.0' - propcache: '>=0.2.0' - python: '>=3.12,<3.13.0a0' - python_abi: 3.12.* - yarl: '>=1.17.0,<2.0' - url: https://conda.anaconda.org/conda-forge/osx-64/aiohttp-3.13.3-py312h80cd6c1_0.conda - hash: - md5: 1d67d1baba2a1917f1cd6519029a3fbf - sha256: 7703f430156a933756c57afab320aaa8d30639e8f9f899628a3eb5fbfa9b685b - category: main - optional: false -- name: aiohttp - version: 3.13.3 - manager: conda - platform: osx-arm64 - dependencies: - __osx: '>=11.0' - aiohappyeyeballs: '>=2.5.0' - aiosignal: '>=1.4.0' + aiosignal: '>=1.1.2' + async-timeout: '>=4.0,<5.0' attrs: '>=17.3.0' frozenlist: '>=1.1.1' multidict: '>=4.5,<7.0' - propcache: '>=0.2.0' - python: '>=3.12,<3.13.0a0' - python_abi: 3.12.* - yarl: '>=1.17.0,<2.0' - url: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.13.3-py312h9f8c436_0.conda + python: '>=3.10,<3.11.0a0' + python_abi: 3.10.* + yarl: '>=1.0,<2.0' + url: https://conda.anaconda.org/conda-forge/osx-64/aiohttp-3.9.5-py310hb372a2b_0.conda hash: - md5: 18c1c68638daa92ca6a8fb36f6d92691 - sha256: 7b6668363c0ae7060e57d48da8ace94a885b428ae8ae2fbd357f004cb281eef5 + md5: 9dd1934ed0774abc340c1f81c2bab542 + sha256: e7dd8b970b8d76fe3968386eb90f5ddbba7dfd1ff2fd86b3df9e05bae46d10b2 category: main optional: false - name: aiohttp @@ -244,20 +193,6 @@ package: sha256: 8dc149a6828d19bf104ea96382a9d04dae185d4a03cc6beb1bc7b84c428e3ca2 category: main optional: false -- name: aiosignal - version: 1.4.0 - manager: conda - platform: osx-arm64 - dependencies: - frozenlist: '>=1.1.0' - python: '>=3.9' - typing_extensions: '>=4.2' - url: https://conda.anaconda.org/conda-forge/noarch/aiosignal-1.4.0-pyhd8ed1ab_0.conda - hash: - 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name: yaml version: 0.2.5 manager: conda @@ -16756,24 +13358,22 @@ package: version: 0.2.5 manager: conda platform: osx-64 - dependencies: - __osx: '>=10.13' - url: https://conda.anaconda.org/conda-forge/osx-64/yaml-0.2.5-h4132b18_3.conda + dependencies: {} + url: https://conda.anaconda.org/conda-forge/osx-64/yaml-0.2.5-h0d85af4_2.tar.bz2 hash: - md5: a645bb90997d3fc2aea0adf6517059bd - sha256: a335161bfa57b64e6794c3c354e7d49449b28b8d8a7c4ed02bf04c3f009953f9 + md5: d7e08fcf8259d742156188e8762b4d20 + sha256: 5301417e2c8dea45b401ffee8df3957d2447d4ce80c83c5ff151fc6bfe1c4148 category: main optional: false - name: yaml version: 0.2.5 manager: conda platform: osx-arm64 - dependencies: - __osx: '>=11.0' - url: https://conda.anaconda.org/conda-forge/osx-arm64/yaml-0.2.5-h925e9cb_3.conda + dependencies: {} + url: https://conda.anaconda.org/conda-forge/osx-arm64/yaml-0.2.5-h3422bc3_2.tar.bz2 hash: - md5: 78a0fe9e9c50d2c381e8ee47e3ea437d - sha256: b03433b13d89f5567e828ea9f1a7d5c5d697bf374c28a4168d71e9464f5dafac + md5: 4bb3f014845110883a3c5ee811fd84b4 + sha256: 93181a04ba8cfecfdfb162fc958436d868cc37db504c58078eab4c1a3e57fbb7 category: main optional: false - name: yaml @@ -16809,37 +13409,18 @@ package: category: main optional: false - name: yarl - version: 1.22.0 + version: 1.9.4 manager: conda platform: osx-64 dependencies: - __osx: '>=10.13' - idna: '>=2.0' - multidict: '>=4.0' - propcache: '>=0.2.1' - python: '>=3.12,<3.13.0a0' - python_abi: 3.12.* - url: https://conda.anaconda.org/conda-forge/osx-64/yarl-1.22.0-py312hacf3034_0.conda - hash: - md5: e441d2fc9a075115c08ec037d78d94d9 - sha256: c030ea7a6f88a54ded713db44420091e1606a04ea57b2cb2b4e00c5c41594929 - category: main - optional: false -- name: yarl - version: 1.22.0 - manager: conda - platform: osx-arm64 - dependencies: - __osx: '>=11.0' idna: '>=2.0' multidict: '>=4.0' - propcache: '>=0.2.1' - python: '>=3.12,<3.13.0a0' - python_abi: 3.12.* - url: https://conda.anaconda.org/conda-forge/osx-arm64/yarl-1.22.0-py312h5748b74_0.conda + python: '>=3.10,<3.11.0a0' + python_abi: 3.10.* + url: https://conda.anaconda.org/conda-forge/osx-64/yarl-1.9.4-py310hb372a2b_0.conda hash: - md5: 0a28337559bbd97ff6d99598c7a3ffb4 - 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md5: bc2fba648e1e784c549e20bbe1a8af40 - sha256: e058e925bed8d9e5227cecc098e02992813046fd89206194435e975a9f6eff56 + md5: f09fc5240964cceff0bbb2d68dbb6a5d + sha256: 806c1a7519dca20df58bce3b88392f2f4c2f04c0257789c2bd94b9c31b173dc2 category: main optional: false - name: zstd @@ -17017,29 +13591,27 @@ package: category: main optional: false - name: zstd - version: 1.5.7 + version: 1.5.5 manager: conda platform: osx-64 dependencies: - __osx: '>=10.13' - libzlib: '>=1.3.1,<2.0a0' - url: https://conda.anaconda.org/conda-forge/osx-64/zstd-1.5.7-h3eecb57_6.conda + libzlib: '>=1.2.13,<2.0.0a0' + url: https://conda.anaconda.org/conda-forge/osx-64/zstd-1.5.5-h829000d_0.conda hash: - md5: 727109b184d680772e3122f40136d5ca - sha256: 47101a4055a70a4876ffc87b750ab2287b67eca793f21c8224be5e1ee6394d3f + md5: 80abc41d0c48b82fe0f04e7f42f5cb7e + sha256: d54e31d3d8de5e254c0804abd984807b8ae5cd3708d758a8bf1adff1f5df166c category: main optional: false - name: zstd - version: 1.5.7 + version: 1.5.5 manager: conda platform: osx-arm64 dependencies: - __osx: '>=11.0' - libzlib: '>=1.3.1,<2.0a0' - url: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.7-hbf9d68e_6.conda + libzlib: '>=1.2.13,<2.0.0a0' + url: https://conda.anaconda.org/conda-forge/osx-arm64/zstd-1.5.5-h4f39d0f_0.conda hash: - md5: ab136e4c34e97f34fb621d2592a393d8 - sha256: 9485ba49e8f47d2b597dd399e88f4802e100851b27c21d7525625b0b4025a5d9 + md5: 5b212cfb7f9d71d603ad891879dc7933 + sha256: 7e1fe6057628bbb56849a6741455bbb88705bae6d6646257e57904ac5ee5a481 category: main optional: false - name: zstd diff --git a/ml/environment.yml b/ml/environment.yml index 8a8ffc0c..3bb30d9f 100644 --- a/ml/environment.yml +++ b/ml/environment.yml @@ -2,9 +2,7 @@ name: synapse-ml channels: - conda-forge - - nvidia - nodefaults - - pytorch dependencies: - botorch @@ -16,5 +14,6 @@ dependencies: - pymongo - python<3.13 - pytorch - - pytorch-cuda=12.4 # [linux] - pyyaml + - cuda-version=12.4 # [linux] + - pytorch =*=cuda* # [linux] \ No newline at end of file diff --git a/ml/virtual-packages.yml b/ml/virtual-packages.yml new file mode 100644 index 00000000..dcda250f --- /dev/null +++ b/ml/virtual-packages.yml @@ -0,0 +1,10 @@ +# Run on Perlmutter GPU node to get these values: +# nvidia-smi | grep "CUDA Version" +# ldd --version | head -1 +# uname -r +subdirs: + linux-64: + packages: + __cuda: "12.4" + __glibc: "2.31" + __linux: "5.14" \ No newline at end of file From f6b678e902a0b26fa3e319fe3020769bd860dfb6 Mon Sep 17 00:00:00 2001 From: Remi Lehe Date: Sat, 7 Feb 2026 12:27:55 -0800 Subject: [PATCH 28/28] Update lock file --- ml/environment-lock.yml | 6169 ++++++++++++++++++++++++++++++--------- 1 file changed, 4729 insertions(+), 1440 deletions(-) diff --git a/ml/environment-lock.yml b/ml/environment-lock.yml index 289d5aea..31b36a7f 100644 --- a/ml/environment-lock.yml +++ b/ml/environment-lock.yml @@ -22,8 +22,8 @@ metadata: used_env_vars: [] platforms: - linux-64 - - osx-arm64 - osx-64 + - osx-arm64 - win-64 sources: - environment.yml @@ -89,6 +89,30 @@ package: sha256: 7842ddc678e77868ba7b92a726b437575b23aaec293bca0d40826f1026d90e27 category: main optional: false +- name: aiohappyeyeballs + version: 2.6.1 + manager: conda + platform: osx-64 + dependencies: + python: '>=3.9' + url: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.6.1-pyhd8ed1ab_0.conda + hash: + md5: 18fd895e0e775622906cdabfc3cf0fb4 + sha256: 7842ddc678e77868ba7b92a726b437575b23aaec293bca0d40826f1026d90e27 + category: main + optional: false +- name: aiohappyeyeballs + version: 2.6.1 + manager: conda + platform: osx-arm64 + dependencies: + python: '>=3.9' + url: https://conda.anaconda.org/conda-forge/noarch/aiohappyeyeballs-2.6.1-pyhd8ed1ab_0.conda + hash: + md5: 18fd895e0e775622906cdabfc3cf0fb4 + sha256: 7842ddc678e77868ba7b92a726b437575b23aaec293bca0d40826f1026d90e27 + category: main + optional: false - name: aiohappyeyeballs version: 2.6.1 manager: conda @@ -124,22 +148,45 @@ package: category: main optional: false - name: aiohttp - version: 3.9.5 + version: 3.13.3 manager: conda platform: osx-64 dependencies: - aiosignal: '>=1.1.2' - async-timeout: '>=4.0,<5.0' + __osx: '>=10.13' + aiohappyeyeballs: '>=2.5.0' + aiosignal: '>=1.4.0' + attrs: '>=17.3.0' + frozenlist: '>=1.1.1' + multidict: '>=4.5,<7.0' + propcache: '>=0.2.0' + python: '>=3.12,<3.13.0a0' + python_abi: 3.12.* + yarl: '>=1.17.0,<2.0' + url: https://conda.anaconda.org/conda-forge/osx-64/aiohttp-3.13.3-py312h80cd6c1_0.conda + hash: + md5: 1d67d1baba2a1917f1cd6519029a3fbf + sha256: 7703f430156a933756c57afab320aaa8d30639e8f9f899628a3eb5fbfa9b685b + category: main + optional: false +- name: aiohttp + version: 3.13.3 + manager: conda + platform: osx-arm64 + dependencies: + __osx: '>=11.0' + aiohappyeyeballs: '>=2.5.0' + aiosignal: '>=1.4.0' attrs: '>=17.3.0' frozenlist: '>=1.1.1' multidict: '>=4.5,<7.0' - python: '>=3.10,<3.11.0a0' - python_abi: 3.10.* - yarl: '>=1.0,<2.0' - url: https://conda.anaconda.org/conda-forge/osx-64/aiohttp-3.9.5-py310hb372a2b_0.conda + propcache: '>=0.2.0' + python: '>=3.12,<3.13.0a0' + python_abi: 3.12.* + yarl: '>=1.17.0,<2.0' + url: https://conda.anaconda.org/conda-forge/osx-arm64/aiohttp-3.13.3-py312h9f8c436_0.conda hash: - 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