diff --git a/docker/git/Dockerfile b/docker/git/Dockerfile index aa3023d..7e71bb6 100644 --- a/docker/git/Dockerfile +++ b/docker/git/Dockerfile @@ -14,9 +14,6 @@ RUN apt-get install --no-install-recommends -qqy git 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 2aa7a7ee692fb0ecd895b2da338f5ae99b86ef53 -RUN git clone -q https://github.com/openkim/crystal-genome-util -b main ${PACKAGE_DIR}/crystal-genome-util \ - && cd ${PACKAGE_DIR}/crystal-genome-util \ - && git checkout e18a2d62fc3e391acbf9c98a28efaebca914b007 RUN git clone -q https://github.com/lammps/lammps -b stable_22Jul2025_update1 ${PACKAGE_DIR}/lammps RUN git clone -q https://gitlab.com/openkim/ase -b user-species ${PACKAGE_DIR}/ase \ && cd ${PACKAGE_DIR}/ase \ diff --git a/docker/install/Dockerfile b/docker/install/Dockerfile index 8c921a0..6974685 100644 --- a/docker/install/Dockerfile +++ b/docker/install/Dockerfile @@ -48,16 +48,14 @@ RUN ${PIP} install kim-property==2.6.14 RUN ${PIP} install kim-query==4.0.0 RUN ${PIP} install simplejson==3.17.2 RUN ${PIP} install numpy==1.26.4 -RUN ${PIP} install scipy==1.12.0 +RUN ${PIP} install scipy==1.15.3 RUN ${PIP} install matplotlib==3.8.3 RUN ${PIP} install pymongo==3.11.3 RUN ${PIP} install montydb==2.5.3 RUN ${PIP} install pybind11==2.6.2 -RUN ${PIP} install spglib==2.3.1 RUN ${PIP} install numdifftools==0.9.41 -RUN ${PIP} install kim-tools==0.4.11 -RUN ${PIP} install kimvv==0.1.10 RUN ${PIP} install kim-convergence==0.0.3 +RUN ${PIP} install pymatgen==2025.10.7 ######################################### ## OpenMPI @@ -163,6 +161,14 @@ RUN cd ${PACKAGE_DIR}/ase/ \ && cd ${PACKAGE_DIR} \ && rm -r ${PACKAGE_DIR}/ase +######################################### +## kim-tools, kimvv. Install after +## most Python reqs (incl LAMMPS and ASE) +## are explicitly satisfied +######################################### +RUN ${PIP} install kim-tools==0.4.11 +RUN ${PIP} install kimvv==0.1.11 + ######################################### ## kim-python-utils ######################################### @@ -171,14 +177,6 @@ RUN cd ${PACKAGE_DIR}/kim-python-utils \ && cd ${PACKAGE_DIR} \ && rm -r ${PACKAGE_DIR}/kim-python-utils -######################################### -## crystal-genome-util -######################################### -RUN cd ${PACKAGE_DIR}/crystal-genome-util \ - && ${PIP} install . \ - && cd ${PACKAGE_DIR} \ - && rm -r ${PACKAGE_DIR}/crystal-genome-util - ################################################### ## convergence -- legacy version of kim-convergence ###################################################