Merge pull request #15 from openkim/integrate-hackathon-changes

Integrate hackathon changes
openkim · Jul 9, 2024 · 7057b1f · 7057b1f
2 parents bac86ed + 5815e84
commit 7057b1f
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Showing 4 changed files with 20 additions and 13 deletions.
diff --git a/docker/config/Dockerfile b/docker/config/Dockerfile
@@ -136,5 +136,12 @@ RUN chmod 4755 /usr/bin/sudo
 RUN chown -R openkim:openkim /home/openkim/
 RUN chown -R openkim:openkim /pipeline/
 
+
+# TODO: Maybe a better way to do this? I want kim-property to be editable
+RUN pip3 uninstall -y kim-property
+
 USER openkim
+
+RUN pip3 --no-cache-dir install kim-property==2.6.2
+
 WORKDIR /home/openkim/
diff --git a/docker/git/Dockerfile b/docker/git/Dockerfile
@@ -28,3 +28,6 @@ RUN git clone -q https://gitlab.com/openkim/ase -b user-species ${PACKAGE_DIR}/a
 RUN git clone -q https://gitlab.com/micronano_public/MDpp -b release ${PACKAGE_DIR}/MD++ \
   && cd ${PACKAGE_DIR}/MD++ \
   && git checkout f7d64a7720a4bc1602371a128c8db7779fcf8dcb
+RUN git clone -q https://github.com/openkim/kim-test-utils -b main ${PACKAGE_DIR}/kim-test-utils \
+  && cd ${PACKAGE_DIR}/kim-test-utils \
+  && git checkout 385b23d7b3f7b957dfc7cc609428e65824042dcf
diff --git a/docker/install/Dockerfile b/docker/install/Dockerfile
@@ -39,7 +39,7 @@ RUN ${PIP} install markupsafe==2.0.1
 RUN ${PIP} install Jinja2==2.11.3
 RUN ${PIP} install edn_format==0.7.5
 RUN ${PIP} install kim-edn==1.4.1
-RUN ${PIP} install kim-property==2.6.1
+RUN ${PIP} install kim-property==2.6.2
 RUN ${PIP} install kim-query==3.0.0
 RUN ${PIP} install simplejson==3.17.2
 RUN ${PIP} install numpy==1.19.5
@@ -89,18 +89,8 @@ RUN cd ${PACKAGE_DIR} \
 #########################################
 ## numdifftools
 #########################################
-# Note that installing from the github repo rather than PyPI requires that git
-# be installed because it uses pbr (https://docs.openstack.org/pbr/latest/). If
-# we really want, we can build an sdist when we clone the numdifftools repo via
-# `python setup.py sdist && pip install dist/*`, but I'm forgoing this for now
-ARG DEBIAN_FRONTEND=noninteractive
-RUN apt-get update -qq \
- && apt-get install --no-install-recommends -qqy git \
- && cd ${PACKAGE_DIR}/numdifftools \
- && ${PIP} install . \
- && apt-get purge -y git \
- && apt-get clean \
- && rm -fr /var/lib/apt/lists/*
+RUN cd ${PACKAGE_DIR}/numdifftools \
+ && ${PIP} install . 
 
 #########################################
 ## kimpy
@@ -167,6 +157,12 @@ RUN cd ${PACKAGE_DIR}/kim-python-utils \
 RUN cd ${PACKAGE_DIR}/crystal-genome-util \
  && ${PIP} install .
 
+#########################################
+## kim-test-utils
+#########################################
+RUN cd ${PACKAGE_DIR}/kim-test-utils \
+ && ${PIP} install .
+
 #########################################
 ## convergence
 #########################################

diff --git a/docker/sys/Dockerfile b/docker/sys/Dockerfile
@@ -39,5 +39,6 @@ RUN apt-get update -qq \
  valgrind \
  tree \
  libfreetype6-dev \
+ git \
  && apt-get clean \
  && rm -fr /var/lib/apt/lists/*