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| author | Paul R. C. Kent <kentpr@ornl.gov> | 2023-03-27 05:34:17 -0400 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-03-27 11:34:17 +0200 |
| commit | 3265215f1d3254d9ee0db8c1f1f4b733407fb20c (patch) | |
| tree | a98257ae20105c95242fef446015c3ae1c51b6f3 | |
| parent | 428e5726c120a5dbe67eb5ba1afdf964c55ab652 (diff) | |
| download | spack-3265215f1d3254d9ee0db8c1f1f4b733407fb20c.tar.gz spack-3265215f1d3254d9ee0db8c1f1f4b733407fb20c.tar.bz2 spack-3265215f1d3254d9ee0db8c1f1f4b733407fb20c.tar.xz spack-3265215f1d3254d9ee0db8c1f1f4b733407fb20c.zip | |
py-pyscf: add v2.2.0,2.1.1,2.1.0 libcint: add v5.2.0 (#35497)
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
| -rw-r--r-- | var/spack/repos/builtin/packages/libcint/package.py | 1 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/py-pyscf/package.py | 21 |
2 files changed, 15 insertions, 7 deletions
diff --git a/var/spack/repos/builtin/packages/libcint/package.py b/var/spack/repos/builtin/packages/libcint/package.py index af34bcd19e..51741489f1 100644 --- a/var/spack/repos/builtin/packages/libcint/package.py +++ b/var/spack/repos/builtin/packages/libcint/package.py @@ -16,6 +16,7 @@ class Libcint(CMakePackage): # # Versions # + version("5.2.0", sha256="f9dba1040c445ee81ae5a2a59d9f1291fc0406edad0fb5ea37fceb66c2ef7799") version("5.1.3", sha256="a239275a0464360c904fd06e67d2e76ef1147e04bc634befb40c67d3e79b3638") version("3.0.13", sha256="ee64f0bc7fb6073063ac3c9bbef8951feada141e197b1a5cc389c8cccf8dc360") version("3.0.12", sha256="7409ef41f1465cf4c1ae9834dfc0b0585c0fdc63b55d8ee8b8a7a6d5e31f309d") diff --git a/var/spack/repos/builtin/packages/py-pyscf/package.py b/var/spack/repos/builtin/packages/py-pyscf/package.py index 559dc7fe8c..df56a139ba 100644 --- a/var/spack/repos/builtin/packages/py-pyscf/package.py +++ b/var/spack/repos/builtin/packages/py-pyscf/package.py @@ -11,24 +11,31 @@ 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" + homepage = "https://pyscf.org" + pypi = "pyscf/pyscf-2.2.0.tar.gz" maintainers("naromero77") - version("2.0.1", tag="v2.0.1") - version("1.7.5", tag="v1.7.5") - version("1.7.3", tag="v1.7.3") + version("2.2.0", sha256="8f65042cf7e86aa5088756988eb90418befcd18f07a6b8c597229a5f2ba4f644") + version("2.1.1", sha256="608442171f5db106b02a95c878c65798fbbd87dc0ce50551a2e081e7d206adb0") + version("2.1.0", sha256="45feecc9c9a0ce18dee73c5b178fb0faa3f0c0d3dd5f98b48dc2370c9e13d05b") + version("2.0.1", sha256="b2f00330f98edf7c5b8272904fc11ca74f4677219ba6468aaa7154580efd9edd") + version("1.7.5", sha256="52856b39f0ada2f6340757caa65dc5c1d9a3cdfceea2a6615ad8af92664a6c69") + version("1.7.3", sha256="62a26146a222140395b276ea33182f87809a21989ddcf78e2dcb8e35ebc57af2") # dependencies + depends_on("cmake@3.10:", type="build", when="@2.1:") depends_on("cmake@2.8:", type="build") + depends_on("python@3.6:", type=("build", "run"), when="@2.1:") depends_on("python@2.6:", type=("build", "run")) depends_on("py-setuptools", type="build") 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:") + conflicts("^py-numpy@1.16:1.17", when="@2:") depends_on("py-scipy@0.12:", type=("build", "run")) - conflicts("py-scipy@1.5.0:1.5.1", when="@2:") + depends_on("py-scipy@0.19:", type=("build", "run"), when="@2.1:") + depends_on("py-scipy@:1.1.0", when="^python@:3.7 platform=darwin", 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@2.7.0:", type=("build", "run"), when="@2:") depends_on("blas") |