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pyscf: add v2.0.1 (#31342)

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Paul R. C. Kent 2022-07-05 03:14:06 -04:00 committed by GitHub
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commit 08fa0c9d46
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var/spack/repos/builtin/packages/py-pyscf/package.py
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@ -16,6 +16,7 @@ class PyPyscf(PythonPackage):
maintainers = ['naromero77'] maintainers = ['naromero77']
version('2.0.1', tag='v2.0.1')
version('1.7.5', tag='v1.7.5') version('1.7.5', tag='v1.7.5')
version('1.7.3', tag='v1.7.3') version('1.7.3', tag='v1.7.3')
@ -24,8 +25,12 @@ class PyPyscf(PythonPackage):
depends_on('python@2.6:', type=('build', 'run')) depends_on('python@2.6:', type=('build', 'run'))
depends_on('py-setuptools', type='build') depends_on('py-setuptools', type='build')
depends_on('py-numpy@1.8.0:', type=('build', 'run')) depends_on('py-numpy@1.8.0:', type=('build', 'run'))
depends_on('py-numpy@1.13.0:', type=('build', 'run'), when='@2:')
conflicts('py-numpy@1.16:1.17', when='@2:')
depends_on('py-scipy@0.12:', type=('build', 'run')) depends_on('py-scipy@0.12:', type=('build', 'run'))
conflicts('py-scipy@1.5.0:1.5.1', when='@2:')
depends_on('py-h5py@2.3.0:', type=('build', 'run')) depends_on('py-h5py@2.3.0:', type=('build', 'run'))
depends_on('py-h5py@2.7.0:', type=('build', 'run'), when='@2:')
depends_on('blas') depends_on('blas')
depends_on('libcint+coulomb_erf+f12') depends_on('libcint+coulomb_erf+f12')
depends_on('libxc') depends_on('libxc')