Merge pull request #112 from edoapra/master

updates
nwchemgit · Nov 2, 2023 · 91c5512 · 91c5512
2 parents f0200dc + 7d623e6
commit 91c5512
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/.github/workflows/cross_compile.yml b/.github/workflows/cross_compile.yml
@@ -175,7 +175,7 @@ jobs:
           -e NWCHEM_EXECUTABLE=/opt/nwchem/bin/nwchem \
           --entrypoint='/opt/nwchem/QA/runtests.mpi.unix' \
           -v `pwd`:/opt/nwchem/QA ${{ env.tag }} \
-          dft_he2+  || true
+          dft_he2+ h2o_dk cosmo_h3co 
 
       - name: store cache
         if:  ( github.actor == github.repository_owner )

diff --git a/nwchem-cross/Dockerfile b/nwchem-cross/Dockerfile
@@ -62,7 +62,7 @@ arch=${XX_MARCH} ; echo " xx arch is " $arch ;if [[ "$arch" == "x86_64" ]] || [[
 arch_123=$(echo $arch |cut -c 1-3); if [[ "$arch" == "i686" ]] || [[ "$arch" == "i386" ]] || [[ "$arch_123" == "arm" ]] ; then echo "export NWCHEM_TARGET=LINUX" > /tmpfile ; fi  &&\
 . /tmpfile; echo "NWCHEM_TARGET is " ${NWCHEM_TARGET}  && \
      echo ' defining modules according to CACHE_HIT=' "$CACHE_HIT" && \
-     if [[ "$arch" != "x86_64" ]] && [[ "$CACHE_HIT" == "N" ]]; then export NWCHEM_MODULES="nwdft"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES="all"  ; fi &&\
+     if [[ "$arch" != "x86_64" ]] && [[ "$CACHE_HIT" == "N" ]]; then export NWCHEM_MODULES="nwdft solvation driver stepper"; echo 'smaller build without cache. CACHE_HIT='$CACHE_HIT ; else echo 'large build with cache. CACHE_HIT='$CACHE_HIT ; export NWCHEM_MODULES="all"  ; fi &&\
 #one single ugly command to reduce docker size
             tries=0 ; until [ "$tries" -ge 10 ] ; do \
              xx-apt  install -y  g++ gfortran libssl-dev \