Merge pull request #72 from edoapra/master

github action fixes

.github/workflows/nwchem-shifter.yml

@@ -29,7 +29,7 @@ jobs:
         with:
           path: |
             ~/cache
-          key: ${{ matrix.folder}}-$${ matrix.branch}}-cache-v005
+          key: ${{ matrix.folder }}-${{ matrix.branch }}-cache-v005
       - name: Set up Docker Buildx
         uses: docker/setup-buildx-action@v2
       - name: Login to GitHub Container Registry

nwchem-dev.mpipr.nersc.mpich4/Dockerfile

@@ -26,7 +26,7 @@ ARG         FC
 ARG         NWCHEM_BRANCH
 ARG         GITHUB_REPOSITORY_OWNER
 ARG         ARMCI_NETWORK
-ENV         FC=$FC
+ENV         FC=${FC}
 ENV         NWCHEM_BRANCH=$NWCHEM_BRANCH
 ENV         GITHUB_REPOSITORY_OWNER=$GITHUB_REPOSITORY_OWNER
 ENV         ARMCI_NETWORK=$ARMCI_NETWORK
@@ -85,7 +85,7 @@ RUN         apt-get update \
 	    && echo "VERSIONGT9 is " $VERSIONGT9 \
 	    && echo "FFLAGS_IN is " $FFLAGS_IN \
             && echo "FFLAGS_IN is " $FFLAGS_IN 	>& nvcc.out && cat nvcc.out && rm nvcc.out \
-	    && wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-keyring_1.0-1_all.deb \
+	    && wget --progress=dot:giga https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64/cuda-keyring_1.0-1_all.deb \
 	    && dpkg -i cuda-keyring_1.0-1_all.deb \
 	    && apt-get update \
             && apt-get -y install cuda-nvcc-"$CUDA_VERSION_MAJOR"-"$CUDA_VERSION_MINOR" cuda-cudart-dev-"$CUDA_VERSION_MAJOR"-"$CUDA_VERSION_MINOR" \
@@ -96,11 +96,9 @@ RUN         apt-get update \
 	    && echo 'checking cache #2 ' \
             && if [[ -f /tmp/mpich.tar.bz2 ]]; then cd /usr/local ; tar xjf /tmp/mpich.tar.bz2; rm -rf /tmp/mpich.tar.bz2 ; \
     else  echo 'downloading mpich source' ; \
-    wget https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz ; \
-    tar xzf $mpich_prefix.tar.gz                                           ; \
-    echo 'lslslsls ' $(ls -lrta) ;\
+    wget --progress=dot:giga https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz -O - | tar xzf - ; \
     cd $mpich_prefix || { echo "Failure"; exit 1; } ;\
-    FFLAGS=$FFLAGS_IN  ./configure                           ; \
+    FFLAGS=$FFLAGS_IN  ./configure    ; \
     echo 'redirecting output to make.log'                                   ; \
     make -j 4 FFLAGS=$FFLAGS_IN  >& make.log                 ; \
     echo 'mpich compiled' ; \

nwchem-dev.mpipr.nersc/Dockerfile

@@ -9,7 +9,7 @@
 
 FROM ubuntu:focal
 
-MAINTAINER  Edoardo Apra <[email protected]>
+LABEL maintainer="Edoardo Apra <[email protected]>"
 
 LABEL org.opencontainers.image.description "NWChem Shifter image built with Mpich 3.3"
 
@@ -22,6 +22,14 @@ COPY Dockerfile cache* /tmp/
 
 ARG DEBIAN_FRONTEND=noninteractive
 ARG USE_OPENMP_VALUE
+ARG         FC
+ARG         NWCHEM_BRANCH
+ARG         GITHUB_REPOSITORY_OWNER
+ARG         ARMCI_NETWORK
+ENV         FC=${FC}
+ENV         NWCHEM_BRANCH=$NWCHEM_BRANCH
+ENV         GITHUB_REPOSITORY_OWNER=$GITHUB_REPOSITORY_OWNER
+ENV         ARMCI_NETWORK=$ARMCI_NETWORK
 ARG mpich=3.3
 ARG mpich_prefix=mpich-$mpich
 ARG	    CUDA_VERSION_MAJOR=11 \
@@ -58,11 +66,15 @@ ENV         ARMCI_NETWORK=MPI-PR NWCHEM_TOP="/opt/nwchem" \
 #ENV         MRCC_METHODS=y
 #ENV         CCSDTQ=y
 #ENV         CCSDTLR=y
-SHELL ["/bin/bash","-c"]
+SHELL ["/bin/bash", "-o", "pipefail", "-c"]
 RUN         apt-get update \
             && apt-get -y upgrade \
             && apt-get install -y  g++ gfortran   make ssh patch curl rsync wget unzip perl git file python3 python3-dev bzip2 tar gnupg2 \
-	    && rm -f nvcc.out && echo " Checking gfortran options "  >& nvcc.out && cat nvcc.out && rm nvcc.out \
+	    && rm -f nvcc.out && echo " Checking gfortran options "  >& nvcc.out && cat nvcc.out && rm nvcc.ou            && echo FCFCFC is $FC \
+	    && echo NWCHEM_BRANCH is $NWCHEM_BRANCH \
+	    && echo GITHUB_REPOSITORY_OWNER is $GITHUB_REPOSITORY_OWNER \
+	    && echo ARMCI_NETWORK is $ARMCI_NETWORK \
+t \
             &&  VERSION=`gfortran -dumpversion  | cut -f1 -d. ` \
 	    && echo "VERSION is " $VERSION   >& nvcc.out && cat nvcc.out && rm nvcc.out \
 	    && echo "expr is " `which expr`  >& nvcc.out && cat nvcc.out && rm nvcc.out \
@@ -102,7 +114,7 @@ RUN         apt-get update \
 	    && echo 'cloning nwchem source *** ' || true \
             && cd /opt  \
             &&  rm -rf nwchem || true \
-            && git clone --depth 1  https://github.com/nwchemgit/nwchem.git  \
+            && git clone -b $NWCHEM_BRANCH --depth 1  https://github.com/${GITHUB_REPOSITORY_OWNER}/nwchem.git  \
             && if [[ "$USE_OPENMP_VALUE" != "N" ]]; then export USE_OPENMP="$USE_OPENMP_VALUE" ; fi	   \
             && echo " USE_OPENMP value is "  $USE_OPENMP  \
             && cd nwchem/src \
@@ -147,7 +159,7 @@ ENV         FFIELD=amber \
             CHARMM_S=${NWCHEM_TOP}/src/data/charmm_s/ \
             CHARMM_X=${NWCHEM_TOP}/src/data/charmm_x/ \
 	    CUDA_VERSION_MAJOR=11 \
-	    CUDA_VERSION_MINOR=5 \
+	    CUDA_VERSION_MINOR=8 \
 	    LD_LIBRARY_PATH=/usr/local/cuda-"$CUDA_VERSION_MAJOR"."$CUDA_VERSION_MINOR"/lib64 \
 	    PATH=/usr/bin:/bin:/usr/sbin:/sbin:/usr/local/cuda-"$CUDA_VERSION_MAJOR"."$CUDA_VERSION_MINOR"/bin:${NWCHEM_TOP}/bin/LINUX64:/usr/local/bin
 

nwchem-dev.mpipr.nersc_old/Dockerfile

@@ -1,3 +1,4 @@
+
 #based on earlier work by Vladimir Konjkov <[email protected]>
 #
 # Create the image with the command
@@ -57,7 +58,7 @@ RUN         apt-get update \
             && apt-get -y upgrade \
             && apt-get install -y  g++ gfortran   make ssh patch curl  wget unzip perl git file python3 python3-dev \
             && apt-get clean \
-    && wget https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz && \
+    && wget --progress=dot:giga https://www.mpich.org/static/downloads/$mpich/$mpich_prefix.tar.gz && \
     tar xvzf $mpich_prefix.tar.gz                                           && \
     cd $mpich_prefix                                                        && \
     FFLAGS=-fallow-argument-mismatch ./configure                            && \