CPMD: Update for open-source release

CPMD has been open-sourced on GitHub so manual download is no longer needed. The patches have been included in the new 4.3 release.
This commit is contained in:
Rémi Lacroix 2022-12-27 21:33:48 +01:00 committed by Todd Gamblin
parent 3d961b9a1f
commit b43a27674b

View File

@ -11,16 +11,12 @@
class Cpmd(MakefilePackage):
"""The CPMD code is a parallelized plane wave / pseudopotential
implementation of Density Functional Theory, particularly
designed for ab-initio molecular dynamics.
Move to new directory, download CPMD main archive and patch.to.XXXXs
manually, and run Spack"""
designed for ab-initio molecular dynamics."""
homepage = "https://www.cpmd.org/wordpress/"
basedir = os.getcwd()
url = "file://{0}/cpmd-v4.3.tar.gz".format(basedir)
manual_download = True
url = "https://github.com/CPMD-code/CPMD/archive/refs/tags/4.3.tar.gz"
version("4.3", sha256="4f31ddf045f1ae5d6f25559d85ddbdab4d7a6200362849df833632976d095df4")
version("4.3", sha256="e0290f9da0d255f90a612e60662b14a97ca53003f89073c6af84fa7bc8739f65")
variant("omp", description="Enables the use of OMP instructions", default=False)
variant("mpi", description="Build with MPI support", default=False)
@ -31,37 +27,6 @@ class Cpmd(MakefilePackage):
conflicts("^openblas threads=none", when="+omp")
conflicts("^openblas threads=pthreads", when="+omp")
patch(
"file://{0}/patch.to.4612".format(basedir),
sha256="3b7d91e04c40418ad958069234ec7253fbf6c4be361a1d5cfd804774eeb44915",
level=0,
when="@4.3",
)
patch(
"file://{0}/patch.to.4615".format(basedir),
sha256="5ec5790fb6ca64632bcc1b0f5b8f3423c54455766a0979ff4136624bbe8d49eb",
level=0,
when="@4.3",
)
patch(
"file://{0}/patch.to.4616".format(basedir),
sha256="ac0bc215c4259f55da4dc59803fe636f797e241f8a01974e05730c9778ad44c4",
level=0,
when="@4.3",
)
patch(
"file://{0}/patch.to.4621".format(basedir),
sha256="2d2bc7e37246032fc354f51da7dbdb5a219dd228867399931b0e94da1265d5ca",
level=0,
when="@4.3",
)
patch(
"file://{0}/patch.to.4624".format(basedir),
sha256="0a19687528264bf91c9f50ffdc0b920a8511eecf5259b667c8c29350f9dabc53",
level=0,
when="@4.3",
)
def edit(self, spec, prefix):
# patch configure file
cbase = "LINUX-GFORTRAN"