From d24716f036fa91b9576b14bd0e0dba1b0fdb913e Mon Sep 17 00:00:00 2001
From: Denis Kramer <d.kramer@soton.ac.uk>
Date: Mon, 14 May 2018 16:07:27 +0100
Subject: [PATCH] Configured container

---
 container/Dockerfile | 29 +++++++++++++++++++++++++----
 1 file changed, 25 insertions(+), 4 deletions(-)

diff --git a/container/Dockerfile b/container/Dockerfile
index 8db96aa..b1397d9 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"]
-- 
GitLab