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authorLin Guo <linsword13@gmail.com>2024-08-20 18:41:30 -0700
committerGitHub <noreply@github.com>2024-08-20 18:41:30 -0700
commitdc3c96dd2fdf88cb5eb990bcfc748c314bb2e1f1 (patch)
tree7692fabf4d40d4f17aed41e984837f0d7dbb9e62 /var
parentc29652580a8d719b25afa80af98ccc9799ca4f5b (diff)
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orca: add 6.0.0 avx2 version (#45824)
The avx2 version can be downloaded from the ORCA [forum](https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=214#). The version is named `avx2-6.0.0` (as opposed to the more natural-looking `6.0.0-avx2`) to avoid the avx2 version shadowing the non-avx2 one. Definitely open for better suggestion.
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/orca/package.py12
1 files changed, 10 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/orca/package.py b/var/spack/repos/builtin/packages/orca/package.py
index f0abb62569..00021a970d 100644
--- a/var/spack/repos/builtin/packages/orca/package.py
+++ b/var/spack/repos/builtin/packages/orca/package.py
@@ -23,6 +23,9 @@ class Orca(Package):
license("LGPL-2.1-or-later")
+ version(
+ "avx2-6.0.0", sha256="02c21294efe7b1b721e26cb90f98ee15ad682d02807201b7d217dfe67905a2fd"
+ )
version("6.0.0", sha256="219bd1deb6d64a63cb72471926cb81665cbbcdec19f9c9549761be67d49a29c6")
version("5.0.4", sha256="c4ea5aea60da7bcb18a6b7042609206fbeb2a765c6fa958c5689d450b588b036")
version("5.0.3", sha256="b8b9076d1711150a6d6cb3eb30b18e2782fa847c5a86d8404b9339faef105043")
@@ -40,6 +43,7 @@ class Orca(Package):
"5.0.3": "4.1.2",
"5.0.4": "4.1.2",
"6.0.0": "4.1.6",
+ "avx2-6.0.0": "4.1.6",
}
for orca_version, openmpi_version in openmpi_versions.items():
depends_on(
@@ -47,10 +51,14 @@ class Orca(Package):
)
def url_for_version(self, version):
- openmpi_version = self.openmpi_versions[str(version.dotted)].replace(".", "")
+ openmpi_version = self.openmpi_versions[version.string].replace(".", "")
if openmpi_version == "412":
openmpi_version = "411"
- return f"file://{os.getcwd()}/orca_{version.underscored}_linux_x86-64_shared_openmpi{openmpi_version}.tar.xz"
+ ver_parts = version.string.split("-")
+ ver_underscored = ver_parts[-1].replace(".", "_")
+ features = ver_parts[:-1] + ["shared"]
+ feature_text = "_".join(features)
+ return f"file://{os.getcwd()}/orca_{ver_underscored}_linux_x86-64_{feature_text}_openmpi{openmpi_version}.tar.xz"
def install(self, spec, prefix):
mkdirp(prefix.bin)