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share pip_constraints between CI run steps
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@@ -19,6 +19,7 @@ jobs: | |
env: | ||
coverage-on-version: "3.9" | ||
use-mpi: True | ||
pip_constraints: ${{ env.home }}/pip_constraints.txt | ||
defaults: | ||
run: | ||
shell: bash -l {0} | ||
|
@@ -39,14 +40,13 @@ jobs: | |
- name: Install dependencies from pip | ||
run: | | ||
export PIP_CONSTRAINTS=$HOME/pip_constraints.txt | ||
echo "numpy<2" > $PIP_CONSTRAINTS | ||
python3 -m pip install -c $PIP_CONSTRAINTS wheel setuptools numpy scipy click matplotlib pyyaml spglib rdkit flake8 pytest pytest-cov requests | ||
echo "numpy<2" >> ${{ env.pip_constraints }} | ||
python3 -m pip install -c ${{ env.pip_constraints }} wheel setuptools numpy scipy click matplotlib pyyaml spglib rdkit flake8 pytest pytest-cov requests | ||
- name: Install latest ASE from pypi | ||
run: | | ||
echo PIP_CONSTRAINTS $PIP_CONSTRAINTS | ||
python3 -m pip install -c $PIP_CONSTRAINTS ase | ||
echo PIP_CONSTRAINTS ${{ env.pip_constraints }} | ||
python3 -m pip install -c ${{ env.pip_constraints }} ase | ||
echo -n "ASE VERSION " | ||
python3 -c "import ase; print(ase.__file__, ase.__version__)" | ||
|
@@ -79,46 +79,46 @@ jobs: | |
git clone https://github.com/phonopy/phonopy | ||
cd phonopy | ||
python3 -m pip install -c $PIP_CONSTRAINTS -e . -vvv | ||
python3 -m pip install -c ${{ env.pip_constraints }} -e . -vvv | ||
cd .. | ||
git clone https://github.com/phonopy/phono3py | ||
cd phono3py | ||
python3 -m pip install -c $PIP_CONSTRAINTS -e . -vvv | ||
python3 -m pip install -c ${{ env.pip_constraints }} -e . -vvv | ||
cd .. | ||
- name: Install Quippy from PyPI | ||
run: python3 -m pip install -c $PIP_CONSTRAINTS quippy-ase | ||
run: python3 -m pip install -c ${{ env.pip_constraints }} 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 -c $PIP_CONSTRAINTS typing-extensions | ||
python3 -m pip install -c ${{ env.pip_constraints }} typing-extensions | ||
# install pandas now to encourage compatible numpy version after conda regressed it | ||
python3 -m pip install -c $PIP_CONSTRAINTS pandas | ||
python3 -m pip install -c ${{ env.pip_constraints }} pandas | ||
- name: MACE | ||
run: | | ||
echo "search for torch version" | ||
set +o pipefail | ||
torch_version=$( python3 -m pip install -c $PIP_CONSTRAINTS torch== 2>&1 | fgrep 'from versions' | sed -e 's/.* //' -e 's/)//' ) | ||
torch_version=$( python3 -m pip install -c ${{ env.pip_constraints }} torch== 2>&1 | fgrep 'from versions' | sed -e 's/.* //' -e 's/)//' ) | ||
echo "found torch version $torch_version, installing cpu-only variant" | ||
python3 -m pip install -c $PIP_CONSTRAINTS torch==${torch_version}+cpu -f https://download.pytorch.org/whl/torch_stable.html | ||
python3 -m pip install -c ${{ env.pip_constraints }} torch==${torch_version}+cpu -f https://download.pytorch.org/whl/torch_stable.html | ||
echo "installing mace" | ||
python3 -m pip install -c $PIP_CONSTRAINTS git+https://github.com/ACEsuit/mace.git@main | ||
python3 -m pip install -c ${{ env.pip_constraints }} git+https://github.com/ACEsuit/mace.git@main | ||
python3 -c "import mace; print(mace.__file__)" | ||
- name: Julia and ace fit | ||
run: | | ||
python3 -m pip install -c $PIP_CONSTRAINTS threadpoolctl | ||
python3 -m pip install -c ${{ env.pip_constraints }} threadpoolctl | ||
wget https://julialang-s3.julialang.org/bin/linux/x64/1.8/julia-1.8.1-linux-x86_64.tar.gz | ||
tar xzf julia-1.8.1-linux-x86_64.tar.gz | ||
# note that this hardwires a particular compatible ACE1pack version | ||
echo 'using Pkg; pkg"registry add https://github.com/JuliaRegistries/General"; pkg"registry add https://github.com/JuliaMolSim/MolSim.git"; pkg"add [email protected], ACE1, JuLIP, IPFitting, ASE"' > ace1pack_install.jl | ||
${PWD}/julia-1.8.1/bin/julia ace1pack_install.jl | ||
- name: Install wfl (expyre and universalSOAP are dependencies) | ||
run: python3 -m pip install -c $PIP_CONSTRAINTS . | ||
run: python3 -m pip install -c ${{ env.pip_constraints }} . | ||
|
||
- name: Install Quantum Espresso | ||
run: | | ||
|
@@ -152,7 +152,7 @@ jobs: | |
run: | | ||
# this can eaily be turned off if needed | ||
conda install -c conda-forge mpi4py openmpi pytest-mpi | ||
python3 -m pip install -c $PIP_CONSTRAINTS mpipool | ||
python3 -m pip install -c ${{ env.pip_constraints }} mpipool | ||
- name: Install and configure slurm and ExPyRe | ||
run: | | ||
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