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update kimvv to v0.1.11 #52

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Merged
ilia-nikiforov-umn merged 2 commits into from
Jun 1, 2026
Merged

update kimvv to v0.1.11 #52

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3b38c73
update kimvv to v0.1.11
May 28, 2026
120d605
remove spglib and crystal-genome-util (crystal-genome-util is broken …
ilia-nikiforov-umn May 28, 2026
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3 changes: 0 additions & 3 deletions docker/git/Dockerfile
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Original file line number Diff line number Diff line change
Expand Up @@ -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 \
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22 changes: 10 additions & 12 deletions docker/install/Dockerfile
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Expand Up @@ -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
Expand Down Expand Up @@ -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
#########################################
Expand All @@ -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
###################################################
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