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* 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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