From d33a4e47f5e037e577236062db3a7a6d8b1cca59 Mon Sep 17 00:00:00 2001
From: Paul Saxe <paul@thesaxes.net>
Date: Thu, 23 May 2024 10:52:36 -0400
Subject: [PATCH] Internal fix for creating Docker image.

---
 HISTORY.rst                     |  2 ++
 Makefile                        | 28 +++++++++++++++++-----------
 devtools/docker/Dockerfile      |  4 ++--
 devtools/docker/environment.yml |  8 --------
 psi4_step/data/seamm-psi4.yml   |  4 ++--
 5 files changed, 23 insertions(+), 23 deletions(-)
 delete mode 100644 devtools/docker/environment.yml

diff --git a/HISTORY.rst b/HISTORY.rst
index 1aa5756..43ef798 100644
--- a/HISTORY.rst
+++ b/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.
diff --git a/Makefile b/Makefile
index c1e193c..eef45d0 100644
--- a/Makefile
+++ b/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
diff --git a/devtools/docker/Dockerfile b/devtools/docker/Dockerfile
index 44bc8be..a2d4e73 100644
--- a/devtools/docker/Dockerfile
+++ b/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"]
diff --git a/devtools/docker/environment.yml b/devtools/docker/environment.yml
deleted file mode 100644
index ef4dcdb..0000000
--- a/devtools/docker/environment.yml
+++ /dev/null
@@ -1,8 +0,0 @@
-name: base
-channels:
-  - conda-forge/linux-64
-dependencies:
-  - python
-  - geometric
-  - psi4
-
diff --git a/psi4_step/data/seamm-psi4.yml b/psi4_step/data/seamm-psi4.yml
index bfc3749..ce0b0ce 100644
--- a/psi4_step/data/seamm-psi4.yml
+++ b/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