diff --git a/Dockerfile b/Dockerfile index 6effb9b..2a9664a 100644 --- a/Dockerfile +++ b/Dockerfile @@ -9,6 +9,12 @@ RUN wget -c -O atompaw.tar.gz http://users.wfu.edu/natalie/papers/pwpaw/atompaw- mkdir -p atompaw && \ tar xf atompaw.tar.gz -C atompaw --strip-components=1 && \ cd atompaw && \ + # Comment out line 4006 of pseudo.F90 and line 79, 80 of pwscfinterface.F90 + # to still output pseudo if the negative charge issue appears in generation + sed -i '4006s/^/!/' src/pseudo.F90 && \ + sed -i '79s/^/!/' src/pwscfinterface.F90 && \ + sed -i '80s/^/!/' src/pwscfinterface.F90 && \ + # Compile mkdir build && \ cd build && \ ../configure FC=/usr/bin/gfortran \