From af667d8385da42e532a72f77021c23c17c62ac80 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Mon, 8 Jan 2024 20:53:21 +0100 Subject: [PATCH] revert ase dep to pypi release but install from main branch in CI (#670) --- .github/workflows/deploy.yml | 2 ++ .github/workflows/docs.yml | 2 ++ .github/workflows/testing.yml | 4 ++++ .pre-commit-config.yaml | 2 +- pyproject.toml | 6 ++++-- 5 files changed, 13 insertions(+), 3 deletions(-) diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index fb054071df..d3d7488836 100644 --- a/.github/workflows/deploy.yml +++ b/.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 diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 5df224ff9c..6847853711 100644 --- a/.github/workflows/docs.yml +++ b/.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 diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 1a8ac832fb..b91ace2195 100644 --- a/.github/workflows/testing.yml +++ b/.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 diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 90720ebffd..57663ebd75 100644 --- a/.pre-commit-config.yaml +++ b/.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] diff --git a/pyproject.toml b/pyproject.toml index 578bbda903..51e0a99594 100644 --- a/pyproject.toml +++ b/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",