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.gitlab-ci.yml
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variables:
SCHEDULER_PARAMETERS: "-n 1 -p nitrogen"
USER: legit
VIBRA_HOME: $CI_BUILDS_DIR/$CI_PROJECT_PATH
stages:
- build
- test
before_script:
- hostname
- module load module_include_dir
- . /usr/share/modules/init/bash
- . /usr/share/modules/init/setup
- export PYTHONPATH=$PYTHONPATH:$VIBRA_HOME/src
- module load python/anaconda3-2021.11
- source activate base
- conda init bash
- conda activate ci_vibrations
- module load pyadf/master-20220201
- module list
- pip list
check-requirements:
tags:
- nodes
stage: build
script:
- hostname
- module load module_include_dir
- . /usr/share/modules/init/bash
- . /usr/share/modules/init/setup
- export PYTHONPATH=$PYTHONPATH:$VIBRA_HOME/src
- module load python/anaconda3-2021.11
- source activate base
- conda activate ci_vibrations
- conda env list
- conda list
- module load pyadf/master-20220201
unittest-Grids-Pawel:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_Grids_unittest.py
- cd ../
unittest-Surface-Pawel:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_Surfaces_unittest.py
- cd ../
unittest-Grids:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_Grids.py
- cd ../
unittest-Surface:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_Surface.py
- cd ../
unittest-Wavefunctions:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_Wavefunction.py
- cd ../
unittest-VSCF:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_VSCF.py
- cd ../
unittest-VCI:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_VCI.py
- cd ../
unittest-Misc:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_Misc.py
- cd ../
test-vibrations-Pawel:
tags:
- nodes
stage: test
script:
- cd unittests/
- pytest -v test_Surfaces_unittest.py
- cd ../
test-sphinx:
tags:
- nodes
stage: test
script:
- cd doc/
- sphinx-build . _build/
- cd ../