revert ase dep to pypi release but install from main branch in CI (#670)

Author: janosh

.github/workflows/deploy.yml

@@ -28,6 +28,8 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
+          # ase needed to get FrechetCellFilter used by ML force fields
+          pip install git+https://gitlab.com/ase/ase
           pip install .[strict,docs]
 
       - name: Build

.github/workflows/docs.yml

@@ -33,6 +33,8 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
+          # ase needed to get FrechetCellFilter used by ML force fields
+          pip install git+https://gitlab.com/ase/ase
           pip install .[strict,docs]
 
       - name: Build

.github/workflows/testing.yml

@@ -52,6 +52,8 @@ jobs:
         #   emmet-core 0.70.0 depends on pymatgen>=2023.10.11
         run: |
           python -m pip install --upgrade pip
+          # ase needed to get FrechetCellFilter used by ML force fields
+          pip install git+https://gitlab.com/ase/ase
           pip install .[strict,tests]
 
       - name: Test
@@ -80,6 +82,8 @@ jobs:
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip
+          # ase needed to get FrechetCellFilter used by ML force fields
+          pip install git+https://gitlab.com/ase/ase
           pip install .[strict,docs]
 
       - name: Build

.pre-commit-config.yaml

@@ -2,7 +2,7 @@ default_language_version:
   python: python3
 repos:
 - repo: https://github.com/charliermarsh/ruff-pre-commit
-  rev: v0.1.9
+  rev: v0.1.11
   hooks:
   - id: ruff
     args: [--fix]

pyproject.toml

@@ -45,7 +45,7 @@ phonons = ["phonopy>=1.10.8", "seekpath"]
 lobster = ["ijson>=3.2.2", "lobsterpy>=0.3.4"]
 defects = ["dscribe>=1.2.0", "pymatgen-analysis-defects>=2022.11.30"]
 forcefields = [
-    "ase@git+https://gitlab.com/ase/ase",
+    "ase>=3.22.1",
     "chgnet>=0.2.2",
     "mace-torch>=0.3.3",
     "matgl>=0.9.0",
@@ -67,7 +67,9 @@ dev = ["pre-commit>=2.12.1"]
 tests = ["FireWorks==2.0.3", "pytest-cov==4.1.0", "pytest==7.4.4"]
 strict = [
     "PyYAML==6.0.1",
-    "ase@git+https://gitlab.com/ase/ase@2bab58f4e",
+    # must use >= for ase to not uninstall main branch install in CI
+    # last known working commit: https://gitlab.com/ase/ase@2bab58f4e
+    "ase>=3.22.1",
     "cclib==1.8",
     "chgnet==0.3.3",
     "click==8.1.7",