diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/dft-d3_url.patch | 13 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 12 |
2 files changed, 24 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/dft-d3_url.patch b/var/spack/repos/builtin/packages/nwchem/dft-d3_url.patch new file mode 100644 index 0000000000..66d8508823 --- /dev/null +++ b/var/spack/repos/builtin/packages/nwchem/dft-d3_url.patch @@ -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 diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index e4f5829503..497ae0bf83 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -20,6 +20,12 @@ 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", url="https://github.com/nwchemgit/nwchem/releases/download/v7.2.2-release/nwchem-7.2.2-release.revision-74936fb9-srconly.2023-11-03.tar.bz2", @@ -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") |