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New versions: py-gpaw, py-ase (#24008)

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* New gpaw and ase versions

* Update ase deps

* flask dep removed after 3.18.0
This commit is contained in:
Paul R. C. Kent 2021-05-29 19:05:16 -04:00 committed by GitHub
parent 9936182f60
commit 120c718da5
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GPG key ID: 4AEE18F83AFDEB23
2 changed files with 29 additions and 8 deletions
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21
var/spack/repos/builtin/packages/py-ase/package.py
View file

@ -14,15 +14,24 @@ class PyAse(PythonPackage):
homepage = "https://wiki.fysik.dtu.dk/ase/"
pypi = "ase/ase-3.13.0.tar.gz"
version('3.18.0',
sha256='39d45f12def2669605bffc82926acfb13a0d0610e6d82740fa316aafa70f97f9')
version('3.21.1', sha256='78b01d88529d5f604e76bc64be102d48f058ca50faad72ac740d717545711c7b')
version('3.21.0', sha256='2c561e9b767cf16fc8ce198ea9326d77c6b67d33a85f44b68455e23466a64608')
version('3.20.1', sha256='72c81f21b6adb907595fce8d883c0231301cbd8e9f6e5ce8e98bab927054daca')
version('3.19.3', sha256='27c378b983dfacd49398236e7232c28590c218c31bb2205695818552c772bc4b')
version('3.19.2', sha256='89446a3d194d90f0758f0c7248a5095a5a05a16f2a0f7d53db4d3103ca516e62')
version('3.19.1', sha256='839029ed5ad9590b40c74773b9aef4733bfd9f8300cf998011584cad6ebdbf0f')
version('3.19.0', sha256='a8378ab57e91cfe1ba09b3639d8409bb7fc1a40b59479c7822d206e673ad93f9')
version('3.18.2', sha256='3930a561380dc3e4aa97f013933e68f858349abf9b4dbb0a035a4f2107b37ba4')
version('3.18.1', sha256='e21948dbf79011cc796d772885a8aafb255a6f365d112fe6a3bd26198c6cac7f')
version('3.18.0', sha256='39d45f12def2669605bffc82926acfb13a0d0610e6d82740fa316aafa70f97f9')
version('3.15.0', sha256='5e22d961b1311ef4ba2d83527f7cc7448abac8cf9bddd1593bee548459263fe8')
version('3.13.0', sha256='c4046c50debac28415b36616d79aa28e68ae2cd03c013c2aed6a1e3d465c0ee1')
depends_on('python@2.6:', type=('build', 'run'), when='@:3.15.0')
depends_on('python@3.5:', type=('build', 'run'), when='@3.18.0:')
depends_on('py-numpy', type=('build', 'run'))
depends_on('py-matplotlib', type=('build', 'run'))
depends_on('py-scipy', type=('build', 'run'))
depends_on('py-flask', type=('build', 'run'))
depends_on('python@3.6:', type=('build', 'run'), when='@3.20.0:')
depends_on('py-numpy@1.11.3:', type=('build', 'run'))
depends_on('py-matplotlib@2.0.0:', type=('build', 'run'))
depends_on('py-scipy@0.18.1:', type=('build', 'run'))
depends_on('py-flask', type=('build', 'run'), when='@:3.18.0')
depends_on('py-setuptools', type='build')

16
var/spack/repos/builtin/packages/py-gpaw/package.py
View file

@ -14,6 +14,9 @@ class PyGpaw(PythonPackage):
homepage = "https://wiki.fysik.dtu.dk/gpaw/index.html"
pypi = "gpaw/gpaw-1.3.0.tar.gz"
version('21.1.0', sha256='96843b68e04bd1c12606036c9f99b0ddfa5e6ee08ce46835e6bb347a6bd560a3')
version('20.10.0', sha256='77c3d3918f5cc118e448f8063af4807d163b31d502067f5cbe31fc756eb3971d')
version('20.1.0', sha256='c84307eb9943852d78d966c0c8856fcefdefa68621139906909908fb641b8421')
version('19.8.1', sha256='79dee367d695d68409c4d69edcbad5c8679137d6715da403f6c2500cb2178c2a')
version('1.3.0', sha256='cf601c69ac496421e36111682bcc1d23da2dba2aabc96be51accf73dea30655c')
@ -26,11 +29,15 @@ class PyGpaw(PythonPackage):
depends_on('mpi', when='+mpi', type=('build', 'link', 'run'))
depends_on('python@2.6:', type=('build', 'run'), when='@:1.3.0')
depends_on('python@3.5:', type=('build', 'run'), when='@19.8.1:')
depends_on('python@3.6:', type=('build', 'run'), when='@20.10.0:')
depends_on('py-ase@3.13.0:', type=('build', 'run'), when='@1.3.0')
depends_on('py-ase@3.18.0:', type=('build', 'run'), when='@19.8.1')
depends_on('py-ase@3.19.0:', type=('build', 'run'), when='@20.1.0')
depends_on('py-ase@3.20.1:', type=('build', 'run'), when='@20.10.0')
depends_on('py-ase@3.21.0:', type=('build', 'run'), when='@21.1.0')
depends_on('py-numpy +blas +lapack', type=('build', 'run'))
depends_on('py-scipy', type=('build', 'run'))
depends_on('libxc')
depends_on('libxc@3:4.3.4')
depends_on('blas')
depends_on('lapack')
depends_on('fftw+mpi', when='+fftw +mpi')
@ -85,7 +92,12 @@ def patch(self):
libs = list(libs.names)
rpath_str = ':'.join(self.rpath)
with open('customize.py', 'w') as f:
if spec.satisfies('@:19.8.1'):
cfgfile = 'customize.py'
else:
cfgfile = 'siteconfig.py'
with open(cfgfile, 'w') as f:
f.write("libraries = {0}\n".format(repr(libs)))
f.write("include_dirs = {0}\n".format(repr(include_dirs)))
f.write("library_dirs = {0}\n".format(repr(lib_dirs)))