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nwchem: add v7.2.3 (#46479)

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Co-authored-by: viveshar <vivek.sharma2@amd.com>
Co-authored-by: Vivek Sharma <129405591+VivekAMD@users.noreply.github.com>
This commit is contained in:
AMD Toolchain Support 2024-09-30 10:15:49 +01:00 committed by GitHub
parent 5c52ded1be
commit d3b4f0bebc
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GPG Key ID: B5690EEEBB952194
2 changed files with 24 additions and 1 deletions
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13
var/spack/repos/builtin/packages/nwchem/dft-d3_url.patch Normal file
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@ -0,0 +1,13 @@
--- 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

12
var/spack/repos/builtin/packages/nwchem/package.py
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@ -19,6 +19,12 @@ class Nwchem(Package):
maintainers("jeffhammond")
version(
"7.2.3",
sha256="8cb4ec065215bc0316d8e01f67f1674a572f7d0f565c52e4a327975c04ddb6eb",
url="https://github.com/nwchemgit/nwchem/releases/download/v7.2.3-release/nwchem-7.2.3-release.revision-d690e065-srconly.2024-08-27.tar.bz2",
)
version(
"7.2.2",
sha256="6b68e9c12eec38c09d92472bdd1ff130b93c1b5e1f65e4702aa7ee36c80e4af7",
@ -71,7 +77,11 @@ class Nwchem(Package):
# https://github.com/nwchemgit/nwchem/commit/376f86f96eb982e83f10514e9dcd994564f973b4
# 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="@7.2.0:7.2.2 +fftw3")
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("blas")
depends_on("lapack")