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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 /var | |
| 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>
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/py-pyscf/package.py | 43 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/xcfun/package.py | 2 |
2 files changed, 45 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/py-pyscf/package.py b/var/spack/repos/builtin/packages/py-pyscf/package.py new file mode 100644 index 0000000000..d0c36d5a79 --- /dev/null +++ b/var/spack/repos/builtin/packages/py-pyscf/package.py @@ -0,0 +1,43 @@ +# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + + +from spack import * + + +class PyPyscf(PythonPackage): + """PySCF is a collection of electronic structure programs powered + by Python.""" + + homepage = "https://sunqm.github.io/pyscf/" + git = "https://github.com/pyscf/pyscf" + + maintainers = ['naromero77'] + + version('1.7.3', tag='v1.7.3') + + # dependencies + depends_on('cmake@2.8:', type='build') + depends_on('python@2.6:', type=('build', 'run')) + depends_on('py-numpy@1.8.0:', type=('build', 'run')) + depends_on('py-scipy@0.12:', type=('build', 'run')) + depends_on('py-h5py@2.3.0:', type=('build', 'run')) + depends_on('blas') + depends_on('libcint+coulomb_erf+f12') + depends_on('libxc') + depends_on('xcfun@:2.0.0a2') # PySCF does not support recent version of the xcfun API' + + def setup_build_environment(self, env): + # Tell PSCF where supporting libraries are located." + spec = self.spec + + pyscf_search_dir = [] + pyscf_search_dir.append(spec['blas'].prefix) + pyscf_search_dir.append(spec['libcint'].prefix) + pyscf_search_dir.append(spec['libxc'].prefix) + pyscf_search_dir.append(spec['xcfun'].prefix) + pyscf_search_dir.append(spec['xcfun'].prefix.include.XCFun) + + env.set('PYSCF_INC_DIR', ":".join(pyscf_search_dir)) diff --git a/var/spack/repos/builtin/packages/xcfun/package.py b/var/spack/repos/builtin/packages/xcfun/package.py index a40234c643..7369702279 100644 --- a/var/spack/repos/builtin/packages/xcfun/package.py +++ b/var/spack/repos/builtin/packages/xcfun/package.py @@ -16,6 +16,8 @@ class Xcfun(CMakePackage): version('2.0.0a6', sha256='a51086490890393439f98c5e3e4e1622908fe934bbc5063b1d4363cc4c15496d') + version('2.0.0a2', + sha256='f29e80fdb5c8089fb0eeb7827659111005cb13eb42bf75fcb0c034f6bd067c31') extends('python') depends_on('cmake@3.11:', type='build') |