From 3b38c738262446a9fb032c641052e133c9541fd7 Mon Sep 17 00:00:00 2001 From: ilia's robot Date: Thu, 28 May 2026 03:28:16 +0000 Subject: [PATCH 1/2] update kimvv to v0.1.11 --- docker/install/Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docker/install/Dockerfile b/docker/install/Dockerfile index 8c921a0..c35762b 100644 --- a/docker/install/Dockerfile +++ b/docker/install/Dockerfile @@ -56,7 +56,7 @@ 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 kimvv==0.1.11 RUN ${PIP} install kim-convergence==0.0.3 ######################################### From 120d605f60f0f9ea786ca49556f18df65f4de5f0 Mon Sep 17 00:00:00 2001 From: ilia Nikiforov Date: Thu, 28 May 2026 13:32:31 -0500 Subject: [PATCH 2/2] remove spglib and crystal-genome-util (crystal-genome-util is broken with current AFLOW version, spglib not used anywhere else, but will be installed anyway as pymatgen dependency), update pins and rearrange packages so no versions get unintentionally changed by pip dependency resolution --- docker/git/Dockerfile | 3 --- docker/install/Dockerfile | 22 ++++++++++------------ 2 files changed, 10 insertions(+), 15 deletions(-) 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 c35762b..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==0.1.11 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 ###################################################