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author | M. Eric Irrgang <mei2n@virginia.edu> | 2023-03-02 17:37:17 +0300 |
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committer | GitHub <noreply@github.com> | 2023-03-02 08:37:17 -0600 |
commit | dd7af323edd0a66e0af10bad4051a5759671d525 (patch) | |
tree | f5544d46937f5b4d66804ab90e7559fdd7b5d0c8 /bin | |
parent | 2ba1f700e6bb0151532cc585ca0a64b4cb3dc69c (diff) | |
download | spack-dd7af323edd0a66e0af10bad4051a5759671d525.tar.gz spack-dd7af323edd0a66e0af10bad4051a5759671d525.tar.bz2 spack-dd7af323edd0a66e0af10bad4051a5759671d525.tar.xz spack-dd7af323edd0a66e0af10bad4051a5759671d525.zip |
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>
Diffstat (limited to 'bin')
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