Merge pull request #1006 from edoapra/compilers-august-2024

updates

.github/workflows/nwchem_releasetar.yaml

@@ -1,9 +1,16 @@
 name: NWChem_Release_Tar
 
 on:
-  repository_dispatch:
-    types: [backend_automation]
   workflow_dispatch:
+    inputs:
+      nwchem_version:
+        description: 'Release version'
+        required: true
+        default: 'nightly'
+        type: choice
+        options:
+          - nightly
+          - 7.2.3
 
 jobs:
   do_tar:
@@ -16,12 +23,15 @@ jobs:
         run: |
           curl -LJO https://raw.githubusercontent.com/$GITHUB_REPOSITORY_OWNER/nwchem/$GITHUB_REF_NAME/contrib/git.nwchem/dotar_release.sh
           chmod +x ./dotar_release.sh
-      - name: run script
+      - name: generate date
         run: |
-          ./dotar_release.sh
+          echo "input_date=$(date +%Y%m%d)" >>  $GITHUB_ENV
       - name: generate tempdir name
         run: |
-          echo "tmpdir_name=temp.$(date +%Y%m%d)" >>  $GITHUB_ENV
+          echo "tmpdir_name=temp.${{ env.input_date }}" >>  $GITHUB_ENV
+      - name: run script
+        run: |
+          ./dotar_release.sh ${{ github.event.inputs.nwchem_version }} ${{ env.input_date }}
       - name: check tempdir
         run: |
           ls -lrt ${{ env.tmpdir_name }}/*tar*
@@ -30,11 +40,22 @@ jobs:
         with:
           name: nwchem-tarball
           path: ${{ env.tmpdir_name }}/*tar*
-      - name: Release nightly
+      - if: github.event.inputs.release_version == 'nightly'
+        name: Nightly
         uses: softprops/action-gh-release@v2
         with:
           prerelease: true
           name: nightly
           tag_name: nightly
           files: ${{ env.tmpdir_name }}/*tar*
           fail_on_unmatched_files: true
+      - if: github.event.inputs.release_version != 'nightly'
+        name: Release 
+        uses: softprops/action-gh-release@v2
+        with:
+          prerelease: false
+          draft: true
+          name: ${{ github.event.inputs.nwchem_version }}
+          tag_name: v${{ github.event.inputs.nwchem_version }}-release
+          files: ${{ env.tmpdir_name }}/*tar*
+          fail_on_unmatched_files: true

contrib/git.nwchem/dotar_release.sh

@@ -1,19 +1,28 @@
 #!/usr/bin/env bash
-Vx=7
-Vy=2
-Vz=3
-NWVER="$Vx"."$Vy"."$Vz"-release
+#arg #1 release name
+#arg #2 input_date
+if [ $# != 2 ]; then echo need 2 arguments: version and date \(format: YYYY-MM-DD\) ; exit 123 ;fi
+release_version=$1
+input_date=$2
+echo " input arguments "
+echo " version = $release_version"
+echo " input_date = $input_date"
+#Vx=7
+#Vy=2
+#Vz=3
+#NWVER="$Vx"."$Vy"."$Vz"-release
+NWVER="$release_version"-release
 unset NWCHEM_TOP
 export USE_MPI=y
-TOPDIR=nwchem-"$Vx"."$Vy"."$Vz"
+TOPDIR=nwchem-"$release-version"
 #BRANCH=release-"$Vx"-"$Vy"-"$Vz"
 BRANCH=hotfix/release-7-2-0
 #TOPDIR=nwchem
 #BRANCH=master
 # need to change BRANCH for patch releases
-rm -rf temp.`date +%Y%m%d`
-mkdir -p temp.`date +%Y%m%d`
-cd temp.`date +%Y%m%d`
+rm -rf temp.$input_date
+mkdir -p temp.$input_date
+cd temp.$input_date
 git clone --depth 1 --shallow-submodules -b $BRANCH https://github.com/nwchemgit/nwchem $TOPDIR
 cd $TOPDIR/src/tools
 rm -f *.tar.*
@@ -48,20 +57,20 @@ echo 'revision ' $REVGIT
 pwd
 rm -f *md5 *tar*
 echo 'generating tarballs '
-tar --exclude=".git" -czf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz $TOPDIR/*
+tar --exclude=".git" -czf nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.gz $TOPDIR/*
 echo 'tarball #1 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz > nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.gz.md5
-tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/*
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.gz > nwchem-"${NWVER}".revision"${REVGIT}"-src."$input_date".tar.gz.md5
+tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.bz2 $TOPDIR/*
 echo 'tarball #2 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2 >  nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.bz2.md5
-tar --exclude=".git" -cJf nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz $TOPDIR/*
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.bz2 >  nwchem-"${NWVER}".revision"${REVGIT}"-src."$input_date".tar.bz2.md5
+tar --exclude=".git" -cJf nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.xz $TOPDIR/*
 echo 'tarball #3 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz >  nwchem-"${NWVER}".revision"${REVGIT}"-src.`date +%Y-%m-%d`.tar.xz.md5
-tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/src/*
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-src."$input_date".tar.xz >  nwchem-"${NWVER}".revision"${REVGIT}"-src."$input_date".tar.xz.md5
+tar --exclude=".git" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-srconly."$input_date".tar.bz2 $TOPDIR/src/*
 echo 'tarball #4 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2>  nwchem-"${NWVER}".revision"${REVGIT}"-srconly.`date +%Y-%m-%d`.tar.bz2.md5
-tar --exclude=".git" --exclude="src" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2 $TOPDIR/*
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-srconly."$input_date".tar.bz2>  nwchem-"${NWVER}".revision"${REVGIT}"-srconly."$input_date".tar.bz2.md5
+tar --exclude=".git" --exclude="src" -cjf nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly."$input_date".tar.bz2 $TOPDIR/*
 echo 'tarball #5 done'
-md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2 > nwchem-"${NWVER}".revision"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2.md5
+md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly."$input_date".tar.bz2 > nwchem-"${NWVER}".revision"${REVGIT}"-nonsrconly."$input_date".tar.bz2.md5
 ls -lrt
-echo 'upload to http://192.101.105.206/'
+#echo 'upload to http://192.101.105.206/'

release.notes.7.2.3.md

@@ -0,0 +1,45 @@
+NWChem Version 7.2.3 Release Notes
+==================================
+
+NWChem is now available on Github at
+https://github.com/nwchemgit/nwchem
+
+User Manual available from the NWChem website
+https://nwchemgit.github.io
+
+NWChem 7.2.3 is released as open-source under the ECL 2.0 license.
+
+NWChem 7.2.3 will be released with the latest Global Arrays Toolkit (v5.8.2).
+
+The  7.2.3 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree
+
+The change log below is relative to the 7.2.2 code base.
+
+NEW FUNCTIONALITY
+-----
+
+   N/A
+
+BUG FIXES/ENHANCEMENTS
+-----
+
+   * added code to deal with elements up to Z=120
+   * added IMOM (Initial Maximum Overlap Method)
+   * reworked makefile structure to compile with GNU make 4.4
+   * fixes for Python interfaces
+   * avoid need of USE_MPI for make clean
+   * compiler updates
+   * bug fix for VEM in TDDFT
+   * updates for IBO and Pipek-Mezey localization
+
+
+GITHUB ISSUES ADDRESSED
+----
+   * [Cosmo generates NaN when lineq=1](https://github.com/nwchemgit/nwchem/issues/990)
+   * [dft-3d URL update](https://github.com/nwchemgit/nwchem/issues/962)
+   * [x2c incompatible with cd fitting ](https://github.com/nwchemgit/nwchem/issues/931)
+   * [wrong memory setup with floating point input ](https://github.com/nwchemgit/nwchem/issues/930)
+   * [modelpotential input not processing bq elements](https://github.com/nwchemgit/nwchem/issues/926)
+   * [memory printout cannot handle large memory sizes](https://github.com/nwchemgit/nwchem/issues/838)
+   * [O(10^3) global arrays are created from the property code](https://github.com/nwchemgit/nwchem/issues/831)
+