diff --git a/container/Dockerfile b/container/Dockerfile index 8db96aaf4debe86c905bfbc7f3d9a982a412f210..b1397d9b88182f9a4457583f3263c119bad51916 100644 --- a/container/Dockerfile +++ b/container/Dockerfile @@ -1,20 +1,41 @@ # --- build Quantum Espresso --- -FROM opensuse:43.2 as qe-builder +FROM opensuse:42.3 as qe-builder RUN zypper -n install gcc-fortran make git tar RUN git clone https://gitlab.com/QEF/q-e.git WORKDIR /q-e -RUN ./configure -LDFLAGS=-static +RUN ./configure LDFLAGS="-static-libgfortran -static-libgcc -Bstatic" RUN make all # --- Container assembly --- FROM kramergroup/vnc-suse:latest # --- Put quantum espresso in place --- -COPY --from=qe-builder /q-e/bin/* /usr/local/bin +COPY --from=qe-builder /q-e/bin/* /usr/local/bin/ + +RUN mkdir -p /potentials && \ + cd /potentials && curl -O https://www.quantum-espresso.org/upf_files/Cu.pbe-dn-kjpaw_psl.0.2.UPF && \ + cd /potentials && curl -O https://www.quantum-espresso.org/upf_files/Na.pbe-spn-kjpaw_psl.0.2.UPF && \ + cd /potentials && curl -O https://www.quantum-espresso.org/upf_files/N.pbe-n-kjpaw_psl.0.1.UPF +ENV PSEUDO_DIR=/potentials +ENV TMP_DIR=/tmp # --- Install tooling: gnuplot, vim --- -RUN zypper -n --no-gpg-checks install gnuplot git +RUN zypper -n --no-gpg-checks install gnuplot git tar && \ + zypper clean + +# -- Install XCrysDen --- +RUN mkdir -p /opt/xcrysden && cd /opt/xcrysden && \ + curl -O http://www.xcrysden.org/download/xcrysden-1.5.60-linux_x86_64-semishared.tar.gz && \ + tar xvzf xcrysden-1.5.60-linux_x86_64-semishared.tar.gz && \ + rm -rf *.tar.gz + +# -- Install sublime --- +RUN rpm -v --import https://download.sublimetext.com/sublimehq-rpm-pub.gpg && \ + zypper addrepo -g -f https://download.sublimetext.com/rpm/stable/x86_64/sublime-text.repo && \ + zypper -n install sublime-text && \ + zypper clean + EXPOSE 5900 CMD ["/usr/bin/supervisord","-c","/etc/supervisord.conf"]