zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

molgw: add v3.4 (#49701)

Browse Source 
* update molgw package v3.4

* Set OpenMP variant default to False

---------

Co-authored-by: Fabien Bruneval <fabien.bruneval@.cea.fr>
This commit is contained in:
Fabien Bruneval 2025-04-09 06:35:40 +02:00 committed by GitHub
parent 69a95bf1f8
commit c960fa0996
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
1 changed files with 2 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
var/spack/repos/builtin/packages/molgw/package.py
View File

@ -18,13 +18,14 @@ class Molgw(MakefilePackage):
""" """
homepage = "https://github.com/molgw/molgw" homepage = "https://github.com/molgw/molgw"
url = "https://github.com/molgw/molgw/archive/v3.3.tar.gz" url = "https://github.com/molgw/molgw/archive/v3.4.tar.gz"
git = "https://github.com/molgw/molgw.git" git = "https://github.com/molgw/molgw.git"
maintainers("bruneval") maintainers("bruneval")
license("GPL-3.0-only") license("GPL-3.0-only")
version("3.4", sha256="b7ce298c660861713c25873d46e09713cad80b3927110a6bf747c0114b387e6b")
version("3.3", sha256="ff1c8eb736049e52608d4554a2d435ee9d15e47c4a9934d41712962748929e81") version("3.3", sha256="ff1c8eb736049e52608d4554a2d435ee9d15e47c4a9934d41712962748929e81")
version("3.2", sha256="a3f9a99db52d95ce03bc3636b5999e6d92b503ec2f4afca33d030480c3e10242") version("3.2", sha256="a3f9a99db52d95ce03bc3636b5999e6d92b503ec2f4afca33d030480c3e10242")
@ -102,8 +103,6 @@ def edit(self, spec, prefix):
flags["FC"] = self.compiler.fc flags["FC"] = self.compiler.fc
# Set FCFLAGS # Set FCFLAGS
if self.compiler.flags.get("fflags") is not None:
flags["FCFLAGS"] = " ".join(self.compiler.flags.get("fflags")) + " "
if "+openmp" in spec: if "+openmp" in spec:
flags["FCFLAGS"] = flags.get("FCFLAGS", "") + " {0} ".format(self.compiler.openmp_flag) flags["FCFLAGS"] = flags.get("FCFLAGS", "") + " {0} ".format(self.compiler.openmp_flag)
if "%intel" in spec or "%oneapi" in spec: if "%intel" in spec or "%oneapi" in spec: