Wavefunction-Alignment-Net/environment.yaml at main · liyy2/Wavefunction-Alignment-Net · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
name: madft-nn
channels:
  - conda-forge
  - defaults
  - nvidia
dependencies:
  # - python=3.11
  - pip
  - build
  - pybind11
  - pytest
  - qcelemental
  - qcengine
  - scipy
  - pandas
  - numpy
  - numba
  - wandb
  # torch
  - pytorch::pytorch=2.1.0
  - pytorch::torchvision
  - pytorch::torchaudio=2.1.0
  - pytorch::pytorch-cuda=12.1
  - pytorch-lightning
  - tensorboardx
  # QHNet
  - e3nn
  - hydra-core
  - rdkit
  - transformers
  # ocp
  - conda-forge::submitit
  - pip:
    - pyscf==2.4.0
    - apsw
    - cupy-wheel
    - torch_runstats
    - lmdb
    - mlflow
    - azureml-mlflow
    - azure-ai-ml
    - azure-identity
    # wandb
    - wandb
    # ocp
    - syrupy
    - ray
    - orjson
    # QHNet
    - ase
    - torch_ema
    - --find-links https://data.pyg.org/whl/torch-2.1.0+cu121.html
    - pyg-lib
    - torch_scatter
    - torch_sparse
    - torch_cluster
    - torch_spline_conv
    - torch_geometric
    # amlt
    - --extra-index-url https://msrpypi.azurewebsites.net/nightly/leloojoo
    - amlt>=10.0.0a0
    - git+https://github.com/Open-Catalyst-Project/ocp.git