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modernized CI workflow #254

Merged
merged 4 commits into from
Sep 15, 2023
Merged

modernized CI workflow #254

merged 4 commits into from
Sep 15, 2023

Commits on Sep 15, 2023

  1. modernized CI workflow 

    - use micromamba instead of mamba
- use separate ci/conda-envs/test_env.yaml for conda env
- use CODECOV_TOKEN for codecov
    @orbeckst
    orbeckst committed Sep 15, 2023
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  2. dependency cleanup 

    - install matplotlib instead of matplotlib-base for Python 2.7 (also works in 3)
- used same version pins in setup.py and test_env.yaml
- removed numpy from testing dep in setup.py as it is a package dep
    @orbeckst
    orbeckst committed Sep 15, 2023
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  3. only use conda-forge for testing env

    @orbeckst
    orbeckst committed Sep 15, 2023
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  4. explicitly install numkit and cpython with GROMACS 

    - work around some weird installation issues that are probably due to
  the fact that we need to pull GROMACS from bioconda in some instances
- (1) For macOS Python 2.7, numkit gets uninstalled: need to keep it
  explicitly.
- (2) For Python 3.9, mamba wants to replace cpython with pypy and that
  leads to all kinds of problems (similar to what was reported in
  mamba-org/mamba#658 ). We explicitly request
  the cpython version of Python 3.9 when installing GROMACS.
    @orbeckst
    orbeckst committed Sep 15, 2023
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