update ASE

docker/git/Dockerfile

@@ -17,14 +17,14 @@ RUN git clone -q https://github.com/openkim/numdifftools -b master ${PACKAGE_DIR
   && 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
+  && 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_2Aug2023_update1 ${PACKAGE_DIR}/lammps
 RUN git clone -q https://gitlab.com/openkim/ase -b user-species ${PACKAGE_DIR}/ase \
   && cd ${PACKAGE_DIR}/ase \
-  && git checkout abe2d6c6e265f7ba6e79cc9b437ef1940731eccc
+  && git checkout 77dfbe8830b1656959d4a45a7ebf1ade6c5197d1
 RUN git clone -q https://gitlab.com/micronano_public/MDpp -b release ${PACKAGE_DIR}/MD++ \
   && cd ${PACKAGE_DIR}/MD++ \
   && git checkout f7d64a7720a4bc1602371a128c8db7779fcf8dcb

test/run_all.sh

@@ -1,2 +1,2 @@
-DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && bash set_up_and_run_$2.sh && python compare_dbs.py $2 && bash compare_vcs.sh $2"
+DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && cp -r custom_kimitems/* ~ && bash set_up_and_run_$2.sh && python compare_dbs.py $2 && bash compare_vcs.sh $2"
 docker run --rm --mount type=bind,src=$PWD/test/test_scripts_and_data,target=/home/openkim/test_scripts_and_data --env LD_LIBRARY_PATH=:/usr/local/lib $1 /bin/bash -c "$DOCKER_COMMAND"

test/run_tests.sh

@@ -1,2 +1,2 @@
-DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && bash set_up_and_run_$2.sh && python compare_dbs.py $2"
+DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && cp -r custom_kimitems/* ~ && bash set_up_and_run_$2.sh && python compare_dbs.py $2"
 docker run --rm --mount type=bind,src=$PWD/test/test_scripts_and_data,target=/home/openkim/test_scripts_and_data --env LD_LIBRARY_PATH=:/usr/local/lib $1 /bin/bash -c "$DOCKER_COMMAND"

test/test_scripts_and_data/custom_kimitems/test-drivers/EquilibriumCrystalStructure__TD_457028483760_002/Makefile

@@ -0,0 +1,5 @@
+all:
+	@echo "Nothing to make"
+
+clean:
+	@echo "Nothing to clean"

test/test_scripts_and_data/custom_kimitems/test-drivers/EquilibriumCrystalStructure__TD_457028483760_002/README.rst

@@ -0,0 +1,34 @@
+=======================================
+EquilibriumCrystalStructure Test Driver
+======================================= 
+This driver calculates equilibrium crystal structure and energy at zero temperature and pressure. Supports arbitrary crystal prototypes specified using the AFLOW prototype designation. Also included are utilities for generating and postprocessing tests and reference data.
+
+Python packages required for all scripts and modules are found in ``requirements.txt``. You may need to install the ``pkg-config`` and/or ``python3-pip`` utilities using your package manager first. The ``kimpy`` package requires the KIM API to be installed, see `<https://github.com/openkim/kimpy>`_. ``kimpy`` is not required if you are only building tests and/or reference data and not running the driver. Both building and running the tests require the AFLOW executable to be in ``PATH``. The required version is not publicly available yet.
+
+From this directory, install them using (requirements include a github repo, so can't pass entire file to pip at once):
+
+    .. code-block:: bash
+
+      xargs -L 1 pip install < requirements.txt
+
+To build the documentation:
+
+  1) Install the Python requirements as above (including ``kimpy``, otherwise the documentation will not build)
+  2) Install Sphinx packages:
+    .. code-block:: bash
+
+      cd docs; pip install -r requirements_docs.txt
+
+    You may need to add ``~/.local/bin`` to your ``PATH`` environment variable.
+  3) If you downloaded the Test Driver from openkim.org, you need to add the following symlink for Sphinx to understand that ``runner`` is a Python file (run the command from the ``docs`` directory):
+    .. code-block:: bash
+
+      ln -s ../runner links/runner.py
+
+  4) Build the documentation:
+    .. code-block:: bash
+
+      make html
+
+The documentation is located at ``docs/build/html/index.html``
+

test/test_scripts_and_data/custom_kimitems/test-drivers/EquilibriumCrystalStructure__TD_457028483760_002/build_example.in

@@ -0,0 +1,11 @@
+1                                       # build tests
+1                                       # build reference data
+1                                       # restrict to ICSD
+0                                       # Only write AFLUX query and files, don't process?
+0                                       # Don't query and download files, expect them to exist already?
+0                                       # "thread number" (for avoiding filename conflicts)
+dft_type ldau_type                      # DFT hyperparameters to query for
+4ad03136-ed7f-4316-b586-1e94ccceb311    # kim user ID
+                                        # aflow version (default:auto detect)
+15                                      # number of threads for aflow++ (default: 1)
+work_dir_example                        # working directory