Merge pull request #31 from molssi-seamm/dev

Internal fix for creating Docker image.

HISTORY.rst

@@ -1,6 +1,8 @@
 =======
 History
 =======
+2024.5.23.1 -- Internal fix for creating Docker image.
+
 2024.5.23 -- Added standard energy and gradients to results
    * Added 'energy' and 'gradients' to optional results to support e.g. Energy Scan
    * Fixed crashing bug in description of the Energy substep.

Makefile

@@ -1,8 +1,9 @@
 MODULE := psi4_step
 .PHONY: help clean clean-build clean-docs clean-pyc clean-test lint format typing test
 .PHONY: dependencies test-all coverage html docs servedocs release check-release
-.PHONY: dist install uninstall
+.PHONY: dist install uninstall image uninstall-image
 .DEFAULT_GOAL := help
+
 define BROWSER_PYSCRIPT
 import os, webbrowser, sys
 try:
@@ -12,6 +13,7 @@ except:
 
 webbrowser.open("file://" + pathname2url(os.path.abspath(sys.argv[1])))
 endef
+
 export BROWSER_PYSCRIPT
 
 define PRINT_HELP_PYSCRIPT
@@ -23,7 +25,9 @@ for line in sys.stdin:
 		target, help = match.groups()
 		print("%-20s %s" % (target, help))
 endef
+
 export PRINT_HELP_PYSCRIPT
+
 BROWSER := python -c "$$BROWSER_PYSCRIPT"
 
 help:
@@ -59,20 +63,16 @@ format: ## reformat with with yapf and isort
 	black --extend-exclude '_version.py' $(MODULE) tests
 
 test: ## run tests quickly with the default Python
-	pytest tests/
+	pytest --doctest-modules tests $(MODULE)
 
-coverage: ## check code coverage quickly with the default Python
-	pytest -v --cov=$(MODULE) --cov-report term --color=yes tests/
+dependencies:
+	pur -r requirements_dev.txt
+	pip install -r requirements_dev.txt
 
-coverage-html: ## check code coverage quickly with the default Python, showing as html
-	pytest -v --cov=$(MODULE) --cov-report=html:htmlcov --cov-report term --color=yes tests/
+coverage: clean-test ## check code coverage quickly with the default Python
+	pytest -v --doctest-modules --cov=$(MODULE) --cov-report=html tests/ $(MODULE)
 	$(BROWSER) htmlcov/index.html
 
-clean-docs: ## remove files associated with building the docs
-	rm -f docs/api/$(MODULE).rst
-	rm -f docs/api/modules.rst
-	$(MAKE) -C docs clean
-
 html: clean-docs ## generate Sphinx HTML documentation, including API docs
 	sphinx-apidoc -o docs/api $(MODULE)
 	$(MAKE) -C docs html
@@ -100,3 +100,9 @@ install: uninstall ## install the package to the active Python's site-packages
 
 uninstall: clean ## uninstall the package
 	pip uninstall --yes $(MODULE)
+
+image: uninstall-image ## Make the Docker image
+	docker image build --progress plain --file devtools/docker/Dockerfile --tag ghcr.io/molssi-seamm/seamm-psi4:latest .
+
+uninstall-image: ## Remove the docker image
+	docker image rm --force ghcr.io/molssi-seamm/seamm-psi4:latest

devtools/docker/Dockerfile

@@ -1,8 +1,8 @@
 FROM molssi/mamba141
 
-COPY ./environment.yml /root/environment.yml
+COPY ./psi4_step/data/seamm-psi4.yml /root/environment.yml
 
 RUN mamba env update -f /root/environment.yml
 
 WORKDIR /home
-CMD ["psi4", "mopac.dat"]
+CMD ["psi4"]

psi4_step/data/seamm-psi4.yml

@@ -3,8 +3,8 @@ channels:
   - conda-forge
   - conda-forge/label/libint_dev
 dependencies:
-  - geometric
   - python
+
     # Executables, etc.
+  - geometric
   - psi4
-#  - psi4-rt