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authorM. Eric Irrgang <mei2n@virginia.edu>2023-03-02 17:37:17 +0300
committerGitHub <noreply@github.com>2023-03-02 08:37:17 -0600
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Add a `py-gmxapi` package. (#35738)
* Add a `py-gmxapi` package. This package provides the Python package for the GROMACS public API. The Python package is not strongly coupled to a specific GROMACS _version_, but its compiled extension module is strongly coupled to a specific GROMACS _installation_. * Update conflict info. In order to allow `^gromacs@2022.1` while rejecting `^gromacs@2022`, we need to compare to `gromacs@2022.0`. * Apply suggestions from code review Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Apply suggestions from code review. * Simplify build system structure. * Update dependencies for completeness. * Update var/spack/repos/builtin/packages/py-gmxapi/package.py Per code review, pretend gmxapi <0.4 doesn't exist, for simplicity. * Update var/spack/repos/builtin/packages/py-gmxapi/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Update var/spack/repos/builtin/packages/py-gmxapi/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> --------- Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
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