Super slim by multi-stage and phusion image (#3)

19_K_st.dat

@@ -0,0 +1,62 @@
+# ATOM AND REFERENCE CONFIGURATION
+# atsym, z, nc, nv, iexc   psfile
+    K   19     3   3   3   psp8
+#
+# n, l, f  (nc+nv lines)
+    1    0    2.0
+    2    0    2.0
+    2    1    6.0
+    3    0    2.0
+    3    1    6.0
+    4    0    1.0
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+    2
+#
+# l, rc, ep, ncon, nbas, qcut  (lmax+1 lines, l's must be in order)
+    0    2.20    0.00    4    7    6.00
+    1    2.20    0.00    4    7    6.00
+    2    2.40    0.20    4    7    6.00
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+    4    5    1.8    0.0
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl  (lmax+1 lines, l's in order)
+    0    2    1.50
+    1    2    1.50
+    2    2    1.50
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+    0    0.0
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+   -2.0  3.0  0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+    6.0  0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+    3
+#
+#   nvcnf (repeated ncnf times)
+#   n, l, f  (nvcnf lines, repeated follwing nvcnf's ncnf times)
+    2
+    3    0    2.0
+    3    1    6.0
+#
+    3
+    3    0    1.0
+    3    1    6.0
+    4    0    1.0
+#
+    3
+    3    0    2.0
+    3    1    5.0
+    4    0    1.0

Dockerfile

@@ -1,16 +1,17 @@
 FROM pspgen/psp-prerequisites:0.1.0
 
-WORKDIR /build
+WORKDIR /oncvpsp-build
 # compile oncvpsp-4.0.1
 RUN wget -c http://www.mat-simresearch.com/oncvpsp-4.0.1.tar.gz && \
     tar xf oncvpsp-4.0.1.tar.gz
-RUN cd oncvpsp-4.0.1/src && make all && \
-    cp oncvpsp.x /usr/bin/oncvpsp4.x && \
-    cp oncvpspnr.x /usr/bin/oncvpspnr4.x && \
-    cp oncvpspr.x /usr/bin/oncvpspr4.x && \
-    ln -s /usr/bin/oncvpsp4.x /usr/bin/oncvpsp.x && \
-    ln -s /usr/bin/oncvpspnr4.x /usr/bin/oncvpspnr.x && \
-    ln -s /usr/bin/oncvpspr4.x /usr/bin/oncvpspr.x
+RUN cd oncvpsp-4.0.1/src && \
+    echo "LIBS += -static-libgfortran -static-libgcc" >> ../make.inc && \
+    make all
 
-WORKDIR /
-RUN rm -rf /build
+FROM phusion/baseimage:focal-1.2.0
+RUN apt-get update && apt-get install -y \
+    libquadmath0 \
+  && rm -rf /var/lib/apt/lists/* \
+  && apt-get clean all
+
+COPY --from=0 /oncvpsp-build/oncvpsp-4.0.1/src/*.x /usr/local/bin/