Update ESPResSo dependencies

jngrad · May 3, 2024 · 0c8b319 · 0c8b319
1 parent a5428ce
commit 0c8b319
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diff --git a/docker/Dockerfile-fedora b/docker/Dockerfile-fedora
@@ -13,6 +13,7 @@ RUN dnf -y install \
   gdb \
   git \
   hdf5-mpich-devel \
+  jq \
   lapack-devel \
   make \
   mpich-devel \

diff --git a/docker/Dockerfile-ubuntu b/docker/Dockerfile-ubuntu
@@ -50,6 +50,7 @@ RUN apt-get update && \
         python3 \
         python3-dev \
         pylint \
+        python3-ase \
         python3-coverage \
         python3-dev \
         python3-h5py \
@@ -60,6 +61,7 @@ RUN apt-get update && \
         python3-nbconvert \
         python3-numpy \
         python3-numpydoc \
+        python3-pandas \
         python3-pint \
         python3-pip \
         python3-packaging \

diff --git a/docker/install-scafacos.sh b/docker/install-scafacos.sh
@@ -37,6 +37,9 @@ cd build
              --prefix=/usr/local
 make -j $(nproc)
 make install
+# remove GCC version-specific library path to avoid library version mismatch at
+# link or runtime when a different GCC version was used to compile client code
+sed -i -r 's| -L/usr/lib/gcc/x86_64-linux-gnu/[0-9]+ | |' /usr/local/lib/pkgconfig/scafacos.pc
 cd
 rm -r /tmp/scafacos
 ldconfig