increas max shells to 15K

nwchem-dev.mpipr.nersc.mpich4/Dockerfile

@@ -147,8 +147,9 @@ RUN         apt-get -q=2 update \
             && if [[ -f /tmp/libext.tar.bz2 ]]; then cd libext ; tar xjf /tmp/libext.tar.bz2; rm -rf /tmp/libext.tar.bz2 ; cd ..  ; fi\
 	    && echo 'checking cache #3 ' \
             && if [[ -f /tmp/simint.tar.bz2 ]]; then cd NWints/simint/libsimint_source ; tar xjf /tmp/simint.tar.bz2; rm -rf /tmp/simint.tar.bz2 ; cd ../../..  ; fi\
-	    && if [[ "$NWCHEM_BRANCH" == "release-7-2-0" ]]; then cd /tmp ; wget https://raw.githubusercontent.com/${GITHUB_REPOSITORY_OWNER}/nwchem-dockerfiles/master/patches/oned_getlohi.patch; cd /opt/nwchem ; patch -p1 < /tmp/oned_getlohi.patch ; fi \
+	    && if [[ "$NWCHEM_BRANCH" == "release-7-2-0" ]]; then cd /opt/nwchem ; wget https://raw.githubusercontent.com/${GITHUB_REPOSITORY_OWNER}/nwchem-dockerfiles/master/patches/oned_getlohi.patch -P /tmp ; patch -p1 < /tmp/oned_getlohi.patch ; fi \
 	    && cd /opt/nwchem \
+	    && wget https://raw.githubusercontent.com/${GITHUB_REPOSITORY_OWNER}/nwchem-dockerfiles/master/patches/max_shells.patch -P /tmp/ &&  patch -p1 < /tmp/max_shells.patch \
             && cd /opt/nwchem/src || { echo "Failure"; exit 1; } && make nwchem_config && make -j3  CUDA=nvcc V=-1 || { echo "Failure"; exit 1; } \
             &&  CUDA=nvcc   ../contrib/getmem.nwchem 1000  || true \
 	    && echo '*** ldd ***'  \

patches/max_shells.patch

@@ -0,0 +1,13 @@
+diff --git a/src/util/nwc_const.fh b/src/util/nwc_const.fh
+index b726362615..939fd5797a 100644
+--- a/src/util/nwc_const.fh
++++ b/src/util/nwc_const.fh
+@@ -91,7 +91,7 @@
+ * Maximum number of shells on a QM system 
+ *...................................(must be <= nw_max_atom_shells*nw_max_atom)
+       integer nw_max_shells
+-      parameter (nw_max_shells = 10000)
++      parameter (nw_max_shells = 15000)
+ *------------------------------------------------------------------------------
+ * Maximum number of basis functions on an atom 
+ *