From d8a96ae0da6c7bfc4c8fe2194eb7759acb5ae816 Mon Sep 17 00:00:00 2001 From: Noam Bernstein Date: Wed, 6 Mar 2024 13:09:58 -0500 Subject: [PATCH] github CI Try to fix numpy-pandas version issue --- .github/workflows/pytests.yml | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/.github/workflows/pytests.yml b/.github/workflows/pytests.yml index a84032bc..7d060151 100644 --- a/.github/workflows/pytests.yml +++ b/.github/workflows/pytests.yml @@ -38,7 +38,7 @@ jobs: python3 --version - name: Install dependencies from pip - run: python3 -m pip install wheel setuptools numpy scipy click matplotlib pandas pyyaml spglib rdkit flake8 pytest pytest-cov requests + run: python3 -m pip install wheel setuptools numpy scipy click matplotlib pyyaml spglib rdkit flake8 pytest pytest-cov requests - name: Check numpy run: | @@ -93,6 +93,12 @@ jobs: - name: Install Quippy from PyPI run: python3 -m pip install quippy-ase + - name: Install xTB (before things that need pandas like MACE and wfl, since it will break pandas-numpy compatibility by downgrading numpy) + run: | + conda install -c conda-forge xtb-python + python3 -m pip install typing-extensions + python3 -m pip install pandas + - name: MACE run: | echo "search for torch version" @@ -143,11 +149,6 @@ jobs: run: | echo $HOME/bin >> $GITHUB_PATH - - name: Install xTB - run: | - conda install -c conda-forge xtb-python - python3 -m pip install typing-extensions - - name: Install MPI dependencies if: env.use-mpi run: |