Old version (4.1.x) with new output QE interface

pspgen · May 10, 2024 · a4df83d · a4df83d
1 parent eefeb13
commit a4df83d
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/Dockerfile b/Dockerfile
@@ -4,10 +4,16 @@ WORKDIR /atompaw-build
 
 ARG ATOMPAW_VERSION
 
+# Get the new version of atompaw for the src qe output interface
+RUN wget -c -O atompaw-new.tar.gz http://users.wfu.edu/natalie/papers/pwpaw/atompaw-4.2.0.3.tar.gz && \
+    mkdir -p atompaw-new && \
+    tar xf atompaw-new.tar.gz -C atompaw-new --strip-components=1
+
 # Compile atompaw
 RUN wget -c -O atompaw.tar.gz http://users.wfu.edu/natalie/papers/pwpaw/atompaw-${ATOMPAW_VERSION}.tar.gz && \
     mkdir -p atompaw && \
     tar xf atompaw.tar.gz -C atompaw --strip-components=1 && \
+    cp atompaw-new/src/pwscfinterface.F90 atompaw/src/pwscfinterface.F90 && \
     cd atompaw && \
     mkdir build && \
     cd build && \