basic changes for hackathon

openkim · Mar 6, 2024 · 98494ae · 98494ae
1 parent 6fa7264
commit 98494ae
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Showing 4 changed files with 24 additions and 20 deletions.
diff --git a/docker/config/Dockerfile b/docker/config/Dockerfile
@@ -21,6 +21,12 @@ COPY --from=install /etc/sudoers /etc/sudoers
 ENV LANG C.UTF-8
 ENV LC_ALL C.UTF-8
 
+# Set default shell
+ENV SHELL /bin/bash
+
+# Jupyter lab token
+ENV JUPYTER_TOKEN docker
+
 ARG PACKAGE_DIR=/pipeline/packages/
 RUN mkdir -p ${PACKAGE_DIR}
 COPY --from=install ${PACKAGE_DIR}/kim_api_install_manifest.txt ${PACKAGE_DIR}
@@ -138,3 +144,13 @@ RUN chown -R openkim:openkim /pipeline/
 
 USER openkim
 WORKDIR /home/openkim/
+
+# Change to editable installations of things we're likely to edit during the hackathon. Retained Git for this as well as general use
+RUN git clone -q --single-branch --recurse-submodules -b master https://github.com/openkim/kim-property \
+  && cd kim-property \
+  && pip install --prefix=~/.local -e .
+
+RUN git clone -q --single-branch -b tests https://github.com/openkim/kim-python-utils \
+  && cd kim-python-utils \
+  && pip install -e .
+
diff --git a/docker/git/Dockerfile b/docker/git/Dockerfile
@@ -15,9 +15,6 @@ RUN git clone -q https://github.com/openkim/numdifftools -b master ${PACKAGE_DIR
   && cd ${PACKAGE_DIR}/numdifftools \
   && git checkout a53debb144ed02c5c6eb74d5c18d53058259f27c \
   && cd ${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/openkim/crystal-genome-util -b main ${PACKAGE_DIR}/crystal-genome-util \
   && cd ${PACKAGE_DIR}/crystal-genome-util \
   && git checkout devel 

diff --git a/docker/install/Dockerfile b/docker/install/Dockerfile
@@ -39,7 +39,6 @@ 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==1.3.1
-RUN ${PIP} install kim-property==2.5.7
 RUN ${PIP} install kim-query==3.0.0
 RUN ${PIP} install simplejson==3.17.2
 RUN ${PIP} install numpy==1.19.5
@@ -49,6 +48,7 @@ RUN ${PIP} install pymongo==3.11.3
 RUN ${PIP} install montydb==2.1.1
 RUN ${PIP} install pybind11==2.6.2
 RUN ${PIP} install spglib==2.1.0
+RUN ${PIP} install jupyterlab==4.1.2
 
 #########################################
 ## MD++
@@ -93,14 +93,8 @@ RUN cd ${PACKAGE_DIR} \
 # 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
@@ -156,16 +150,12 @@ RUN cd ${PACKAGE_DIR}/ase/ \
  && ${PIP} install .
 
 #########################################
-## kim-python-utils
-#########################################
-RUN cd ${PACKAGE_DIR}/kim-python-utils \
- && ${PIP} install .
-
-#########################################
-## crystal-genome-util
+## crystal-genome-util; 
 #########################################
+# uninstall kim-property so we can have an editable user install later
 RUN cd ${PACKAGE_DIR}/crystal-genome-util \
- && ${PIP} install .
+ && ${PIP} install . \
+ && ${PIP} uninstall -y kim-property
 
 #########################################
 ## 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/*