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nwchem: add resource, remove patch (#47892)

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fixes a build failure due to broken URL and improves nwchem build without internet
This commit is contained in:
Harmen Stoppels 2024-12-03 14:09:05 +01:00 committed by GitHub
parent c3de3b0b6f
commit ad7417dee9
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GPG Key ID: B5690EEEBB952194
2 changed files with 21 additions and 21 deletions
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13
var/spack/repos/builtin/packages/nwchem/dft-d3_url.patch
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@ -1,13 +0,0 @@
--- a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
+++ b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
@@ -42,8 +42,8 @@
check_patch
rm -f dftd3.f nwpwxc_vdw3a.F
export PATH=`pwd`:$PATH
-#URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
-URL1="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+URL1="https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/"
+#URL1="https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
URL2="https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
declare -a urls=("$URL1" "$URL1" "$URL1" "$URL2" "$URL2")
TGZ=dftd3.tgz

29
var/spack/repos/builtin/packages/nwchem/package.py
View File

@ -41,9 +41,14 @@ class Nwchem(Package):
url="https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2",
)
depends_on("c", type="build") # generated
depends_on("cxx", type="build") # generated
depends_on("fortran", type="build") # generated
resource(
name="dftd3.tgz",
url="https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/dftd3.tgz",
destination="",
placement="dft-d3",
sha256="d97cf9758f61aa81fd85425448fbf4a6e8ce07c12e9236739831a3af32880f59",
expand=False,
)
variant("openmp", default=False, description="Enables OpenMP support")
variant("f90allocatable", default=False, description="Use F90 allocatable instead of MA")
@ -80,10 +85,10 @@ class Nwchem(Package):
# https://github.com/nwchemgit/nwchem/commit/c89fc9d1eca6689bce12564a63fdea95d962a123
# Prior versions of NWChem, including 7.0.2, were not able to link with FFTW
patch("fftw_splans.patch", when="@7.2.0:7.2.3 +fftw3")
# This patch is for including a working link for dft-d3 download as existing link
# https://www.chemiebn.uni-bonn.de/pctc/mulliken-center/software/dft-d3//dftd3.tgz is not active
# Same is mentioned in https://metadata.ftp-master.debian.org/changelogs/main/n/nwchem/unstable_changelog
patch("dft-d3_url.patch", when="@7.2.0:7.2.2")
depends_on("c", type="build")
depends_on("cxx", type="build")
depends_on("fortran", type="build")
depends_on("blas")
depends_on("lapack")
@ -96,10 +101,18 @@ class Nwchem(Package):
depends_on("fftw-api@3", when="+fftw3")
depends_on("libxc", when="+libxc")
depends_on("elpa", when="+elpa")
depends_on("python@3:3.9", type=("build", "link", "run"), when="@:7.0.2")
depends_on("python@:3.9", type=("build", "link", "run"), when="@:7.0.2")
depends_on("python@3", type=("build", "link", "run"), when="@7.2.0:")
depends_on("gmake", type="build")
# for the dftd3 resource (bash is also required, not listed here)
depends_on("tar", type="build")
depends_on("patch", type="build")
def install(self, spec, prefix):
# move the dft-d3/dftd3.tgz resource
os.rename("dft-d3/dftd3.tgz", "src/nwpw/nwpwlib/nwpwxc/dftd3.tgz")
scalapack = spec["scalapack"].libs
lapack = spec["lapack"].libs
blas = spec["blas"].libs