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| author | Nichols A. Romero <naromero77@users.noreply.github.com> | 2020-07-16 15:58:52 -0500 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-07-16 15:58:52 -0500 |
| commit | b320be70cbcb507b4befce85e79427e856792200 (patch) | |
| tree | d28634e2aae36e4896b01b9f174f1d69aa8fdd10 /README.md | |
| parent | 3f24188d19cf94dfa705e0899828a6e9b4501fb9 (diff) | |
| download | spack-b320be70cbcb507b4befce85e79427e856792200.tar.gz spack-b320be70cbcb507b4befce85e79427e856792200.tar.bz2 spack-b320be70cbcb507b4befce85e79427e856792200.tar.xz spack-b320be70cbcb507b4befce85e79427e856792200.zip | |
PySCF new package (#17474)
* Initial version of PySCF.
* Add master branch to xcfun library
* PySCF only compatible with specific commit of xcfun library
* Update var/spack/repos/builtin/packages/py-pyscf/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/py-pyscf/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Revert "PySCF only compatible with specific commit of xcfun library"
This reverts commit 8296005400fbe76d0c8339b7ca06e71a801f0a22.
* Revert "Add master branch to xcfun library"
This reverts commit f2b69989316a6bece6530d5d63f1d120ab4c14a8.
* Issues conflict for xcfun library version rather than relying on a random commit.
* Add version xcfun 2.0.0a2 which is needed by PySCF.
* Remove xcfun conflict and express dependency more explictly. Add comment as to why this is necessary.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
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