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5 changes: 5 additions & 0 deletions .ci/pytorch/requirements.txt
Original file line number Diff line number Diff line change
@@ -0,0 +1,5 @@
# The extra url makes pip grap the torch fersion we want to use in the regtests
--extra-index-url=https://download.pytorch.org/whl/cpu
torch>=2.7
metatomic-torch>=0.1.3,<0.2
featomic-torch==0.7.0
10 changes: 4 additions & 6 deletions .github/workflows/linuxWF.yml
Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@ jobs:
- name: Set up Python
uses: actions/setup-python@v5
with:
python-version: 3.9
python-version: "3.10"
- name: Set paths
run: |
echo "$HOME/opt/bin" >> $GITHUB_PATH
Expand Down Expand Up @@ -77,17 +77,15 @@ jobs:
- name: Install python packages needed for tests
run: |
python -m pip install --upgrade pip
pip install --user --extra-index-url=https://download.pytorch.org/whl/cpu \
pip install --user \
Cython \
numpy \
pytest \
six \
pandas \
mdtraj \
MDAnalysis \
"torch>=2.7" \
"metatomic-torch>=0.1.3,<0.2" \
"featomic-torch==0.7.0"
MDAnalysis
pip install --user -r ./.ci/pytorch/requirements.txt

# torch 2.7 above is the first one to use cxx11 ABI for the PyPI wheels

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5 changes: 1 addition & 4 deletions docker/fedora39-pycv
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,4 @@ RUN source /etc/bashrc \
&& cd plugins/pycv \
&& ./configurePyCV.sh \
&& ln -s $(realpath ../../regtest/scripts) ./regtest/scripts \
&& make check_standalone
# To whom is reading: python > 3.10 gives some problems when using pycv
# from plumed whithin python. SO please remember to chante "check_standalone"
#into "check" to verify that the problem is fixed
&& make check
6 changes: 3 additions & 3 deletions plugins/pycv/FindPlumed.cmake
Original file line number Diff line number Diff line change
Expand Up @@ -66,10 +66,10 @@ if(NOT Plumed_FOUND)
endif()
endforeach()
endif()
if(${_line} MATCHES ".*-fopenmp.*")
set(Plumed_HAS_MPI
if(${_line} MATCHES ".*-[fq]openmp.*")
set(Plumed_HAS_OPENMP
1
CACHE INTERNAL "plumed has MPI")
CACHE INTERNAL "plumed has OpenMP")
endif()
endforeach()

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