Skip to content

rdf action should be able to return the raw-rdf values #75

rdf action should be able to return the raw-rdf values

rdf action should be able to return the raw-rdf values #75

name: Python Package using Conda
on:
push:
pull_request:
workflow_dispatch:
jobs:
build-linux:
runs-on: ubuntu-latest
strategy:
max-parallel: 5
steps:
- name: Install prerequisite packages
run: |
sudo apt-get install gfortran
sudo apt-get install libbz2-dev
sudo apt-get install libblas-dev liblapack-dev
sudo apt-get install libfftw3-dev
sudo apt-get install clang
sudo apt-get install cmake-data cmake
- uses: actions/checkout@v3
- name: Set up Python 3.8
uses: actions/setup-python@v4
with:
python-version: 3.8
- name: Add conda to system path
run: |
# $CONDA is an environment variable pointing to the root of the miniconda directory
echo $CONDA/bin >> $GITHUB_PATH
- name: Install dependencies
run: |
curl -OL https://github.com/Unidata/netcdf-c/archive/refs/tags/v4.9.2.tar.gz
tar -zxf v4.9.2.tar.gz
cd netcdf-c-4.9.2
./configure --disable-byterange --disable-libxml2 --disable-netcdf-4 --disable-dap --disable-doxygen --prefix=$HOME
make -j2
make install
cd ..
export PATH=$HOME/bin:$PATH
- name: Install conda packages
run: |
conda env update --file environment.yml --name base
- name: Install cpptraj
run: |
git clone https://github.com/Amber-MD/cpptraj
cd cpptraj
export CPPTRAJHOME=`pwd`
yes | ./configure -shared -openmp gnu
make libcpptraj
cd ../
- name: Install pytraj
run: |
python setup.py install
- name: Test with pytest
run: |
export CPPTRAJHOME=`pwd`/cpptraj && cd tests && pytest -vs --ignore=test_parallel_pmap --ignore=test_run_mpi.py --ignore=test_energy/test_pmap_sander.py --ignore=test_parallel_mpi --ignore=test_actionlist.py