Merge pull request #1003 from edoapra/compilers-august-2024

updates to script for generating release tarballs

.github/workflows/nwchem_releasetar.yaml

@@ -0,0 +1,40 @@
+name: NWChem_Release_Tar
+
+on:
+  repository_dispatch:
+    types: [backend_automation]
+  workflow_dispatch:
+
+jobs:
+  do_tar:
+    runs-on: ubuntu-latest
+    steps:
+      - name: install pkg
+        run: |
+          sudo apt-get install -y curl make perl bash bzip2 tar gzip openmpi-bin
+      - name: grab script
+        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
+        run: |
+          ./dotar_release.sh
+      - name: generate tempdir name
+        run: |
+          echo "tmpdir_name=temp.$(date +%Y%m%d)" >>  $GITHUB_ENV
+      - name: check tempdir
+        run: |
+          ls -lrt ${{ env.tmpdir_name }}/*tar*
+      - name: Upload artifacts
+        uses: actions/upload-artifact@v4
+        with:
+          name: nwchem-tarball
+          path: ${{ env.tmpdir_name }}/*tar*
+      - name: Release 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

contrib/git.nwchem/dotar_release.sh

@@ -1,12 +1,13 @@
 #!/usr/bin/env bash
 Vx=7
 Vy=2
-Vz=0
+Vz=3
 NWVER="$Vx"."$Vy"."$Vz"-release
 unset NWCHEM_TOP
 export USE_MPI=y
 TOPDIR=nwchem-"$Vx"."$Vy"."$Vz"
-BRANCH=release-"$Vx"-"$Vy"-"$Vz"
+#BRANCH=release-"$Vx"-"$Vy"-"$Vz"
+BRANCH=hotfix/release-7-2-0
 #TOPDIR=nwchem
 #BRANCH=master
 # need to change BRANCH for patch releases
@@ -23,9 +24,11 @@ cd ../util
 cd ..
 # set USE_64TO32=y on by default since we do make 64_to_32 for this tarball
 patch -p1  < ../contrib/git.nwchem/use6432y.patch
-# do  make 64_to_32 
-export NWCHEM_MODULES=all\ python\ gwmol
-make nwchem_config NWCHEM_MODULES=all\ python
+# do  make 64_to_32
+export BLAS_SIZE=4
+export USE_TBLITE=1
+export NWCHEM_MODULES=all\ python\ gwmol\ xtb
+make nwchem_config NWCHEM_MODULES=all\ python\ xtb
 export EACCSD=1
 export IPCCSD=1
 export CCSDTQ=1
@@ -36,22 +39,29 @@ make 64_to_32   USE_INTERNALBLAS=y
 #rm `find peigs -name peigs_stamp.*`
 # cleanup on make nwchem_config output to address https://github.com/nwchemgit/nwchem/issues/178
 rm -f config/nwchem_config.h config/NWCHEM_CONFIG stubs.F
+rm -f *txt
 cd ..
 rm -rf bin lib
 REVGIT="$(git describe --always)"
 cd ..
 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 $TOPDIR/*
+echo 'tarball #1 done'
 md5sum nwchem-"${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 $TOPDIR/*
+echo 'tarball #2 done'
 md5sum nwchem-"${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 $TOPDIR/*
+echo 'tarball #3 done'
 md5sum nwchem-"${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 $TOPDIR/src/*
+echo 'tarball #4 done'
 md5sum nwchem-"${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 $TOPDIR/*
+echo 'tarball #5 done'
 md5sum nwchem-"${NWVER}".revision-"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2 > nwchem-"${NWVER}".revision"${REVGIT}"-nonsrconly.`date +%Y-%m-%d`.tar.bz2.md5
 ls -lrt
 echo 'upload to http://192.101.105.206/'

src/python/GNUmakefile

@@ -20,6 +20,9 @@ ifndef PYTHONVERSION
 endif
 
 LIB_INCLUDES = $(shell python$(PYTHONVERSION)-config --includes| sed -e "s/\-iwithsysroot/\-I/g")
+ifdef CONDA_BUILD_SYSROOT
+LIB_INCLUDES += -I${PREFIX}/include
+endif