diff --git a/docker/git/Dockerfile b/docker/git/Dockerfile index c5322e8..0207a05 100644 --- a/docker/git/Dockerfile +++ b/docker/git/Dockerfile @@ -18,7 +18,7 @@ RUN git clone -q https://github.com/openkim/numdifftools -b master ${PACKAGE_DIR RUN git clone -q https://github.com/openkim/kim-python-utils -b master ${PACKAGE_DIR}/kim-python-utils \ && cd ${PACKAGE_DIR}/kim-python-utils \ && git checkout e4e21b202264373a9f33dfc47b6e05c0af625950 -RUN git clone -q https://github.com/lammps/lammps -b stable_23Jun2022 ${PACKAGE_DIR}/lammps +RUN git clone -q https://github.com/lammps/lammps -b stable_2Aug2023_update1 ${PACKAGE_DIR}/lammps RUN git clone -q https://gitlab.com/openkim/ase -b user-species ${PACKAGE_DIR}/ase \ && cd ${PACKAGE_DIR}/ase \ && git checkout e00c8da0f84fb3a726c411f7ef2792241434c9a3 diff --git a/docker/install/Dockerfile b/docker/install/Dockerfile index 46d7f83..5ce5833 100644 --- a/docker/install/Dockerfile +++ b/docker/install/Dockerfile @@ -111,6 +111,7 @@ RUN ${PIP} install kimpy==2.1.0 ######################################### ## LAMMPS ######################################### +ARG DEBIAN_FRONTEND=noninteractive RUN cd ${PACKAGE_DIR}/lammps/ \ && mkdir build && cd build \ && cmake \ @@ -132,9 +133,16 @@ RUN cd ${PACKAGE_DIR}/lammps/ \ -D PKG_REAXFF=yes \ -D PKG_MISC=yes \ -D PKG_SMTBQ=yes \ + -D PKG_EXTRA-PAIR=yes \ ../cmake \ && make -j2 \ && make install \ + && apt-get update -qq \ + && apt-get install --no-install-recommends -qqy python3-venv \ + && make install-python \ + && apt-get purge -y python3-venv \ + && apt-get clean \ + && rm -fr /var/lib/apt/lists/* \ && ln -s /usr/local/bin/lmp /usr/local/bin/lammps \ && rm -r /usr/local/share/lammps/potentials \ && cd ${PACKAGE_DIR} \