nwchem: add v7.2.3 (#46479)

Co-authored-by: viveshar <vivek.sharma2@amd.com>
Co-authored-by: Vivek Sharma <129405591+VivekAMD@users.noreply.github.com>

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

var/spack/repos/builtin/packages/nwchem/package.py

@@ -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")