Merge branch 'main' into unity-overlap

Author: utf

.github/workflows/docs.yml

@@ -10,13 +10,13 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-    - uses: actions/checkout@v2.4.0
+    - uses: actions/checkout@v3
 
-    - uses: actions/setup-python@v2.3.2
+    - uses: actions/setup-python@v4
       with:
         python-version: 3.8
 
-    - uses: actions/cache@v2
+    - uses: actions/cache@v3
       with:
         path: ~/.cache/pip
         key: ${{ runner.os }}-pip-${{ hashFiles('**/setup.py') }}
@@ -26,7 +26,7 @@ jobs:
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip
-        pip install numpy
+        pip install numpy packaging
         pip install -r requirements.txt
         pip install -e .[docs]
 

.github/workflows/pre-commit.yml

@@ -8,10 +8,10 @@ jobs:
   auto-update:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2.4.0
+      - uses: actions/checkout@v3
 
       - name: Set up Python
-        uses: actions/setup-python@v2.3.2
+        uses: actions/setup-python@v4
         with:
           python-version: 3.8
 
@@ -22,7 +22,7 @@ jobs:
         run: pre-commit autoupdate
 
       - name: Create Pull Request
-        uses: peter-evans/create-pull-request@v3
+        uses: peter-evans/create-pull-request@v4
         with:
           branch: update/pre-commit-autoupdate
           title: Auto-update pre-commit hooks

.github/workflows/release.yml

@@ -10,17 +10,17 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v2.4.0
+      - uses: actions/checkout@v3
 
-      - uses: actions/setup-python@v2.3.2
+      - uses: actions/setup-python@v4
         with:
           python-version: 3.8
 
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
           pip install setuptools setuptools_scm wheel
-          pip install numpy
+          pip install numpy packaging
           pip install -r requirements.txt
           pip install -e .
           pip install -e .[tests]

.github/workflows/tests.yml

@@ -14,13 +14,13 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-    - uses: actions/checkout@v2.4.0
+    - uses: actions/checkout@v3
 
-    - uses: actions/setup-python@v2.3.2
+    - uses: actions/setup-python@v4
       with:
         python-version: 3.8
 
-    - uses: actions/cache@v2
+    - uses: actions/cache@v3
       with:
         path: ~/.cache/pip
         key: ${{ runner.os }}-pip-${{ hashFiles('**/setup.py') }}
@@ -30,7 +30,7 @@ jobs:
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip
-        pip install numpy
+        pip install numpy packaging
         pip install -r requirements.txt
         pip install -e .
         pip install -e .[tests]

.pre-commit-config.yaml

@@ -5,7 +5,7 @@ repos:
     - id: autoflake
       args: [--in-place, --remove-all-unused-imports, --remove-unused-variable, --ignore-init-module-imports]
   - repo: https://github.com/psf/black
-    rev: 22.1.0
+    rev: 22.6.0
     hooks:
     - id: black
   - repo: https://gitlab.com/pycqa/flake8
@@ -15,7 +15,7 @@ repos:
         args: [--max-line-length=125, "--extend-ignore=E203,W503"]
         language_version: python3
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.1.0
+    rev: v4.3.0
     hooks:
       - id: check-yaml
       - id: end-of-file-fixer

CITATION.cff

@@ -0,0 +1,29 @@
+cff-version: 1.2.0
+message: |
+  If you use AMSET in your research, please cite the following:
+title: 'Efficient calculation of carrier scattering rates from first principles'
+version: 0.4.17 # replace with whatever version you use
+doi: 10.1038/s41467-021-22440-5
+date-released: 2021-04-13
+url: https://github.com/hackingmaterials/amset
+issn: 2041-1723
+journal: Nature Communications
+pages: 2222
+volume: 12
+year: 2021
+type: software
+authors:
+- family-names: Ganose
+  given-names: Alex M.
+  orcid: https://orcid.org/0000-0002-4486-3321
+- family-names: Park
+  given-names: Junsoo
+- family-names: Faghaninia
+  given-names: Alireza
+- family-names: Woods-Robinson
+  given-names: Rachel
+- family-names: Persson
+  given-names: Kristin A.
+- family-names: Jain
+  given-names: Anubhav
+  orcid: https://orcid.org/0000-0001-5893-9967

amset/__init__.py

@@ -1 +1 @@
-__version__ = "0.4.15"
+__version__ = "0.4.17"

amset/core/data.py

@@ -516,7 +516,7 @@ def to_file(
             data = cast_dict_list(data)
 
             filename = joinpath(directory, f"{prefix}transport{suffix}.{file_format}")
-            dumpfn(data, filename, indent=4)
+            dumpfn(data, filename)
 
         elif file_format in ["csv", "txt"]:
             # don't write the data as JSON, instead write raw text files

amset/interpolation/periodic.py

@@ -97,7 +97,7 @@ def _setup_interpolators(data, grid_kpoints, mesh_dim, sort_idx, gaussian):
                 grid_data = np.tile(grid_data, (2, 1, 1, 1) + (1,) * len(data_shape))
 
             grid = UCGrid(
-                (0, spin_nbands - 1, spin_nbands),
+                (0.0, spin_nbands - 1.0, spin_nbands),
                 (x[0], x[-1], len(x)),
                 (y[0], y[-1], len(y)),
                 (z[0], z[-1], len(z)),