Merge pull request #18 from molssi-seamm/catch_errors

Handling errors within the steps in the loop

.github/workflows/BranchCI.yaml

@@ -38,8 +38,8 @@ jobs:
     - name: Run linters
       shell: bash -l {0}
       run: |
+        black --extend-exclude '_version.py' --check --diff loop_step tests
         flake8 loop_step tests
-        yapf --diff --recursive loop_step tests
     - name: Run tests
       shell: bash -l {0}
       run: |

.github/workflows/CI.yaml

@@ -46,8 +46,8 @@ jobs:
     - name: Run linters
       shell: bash -l {0}
       run: |
+        black --extend-exclude '_version.py' --check --diff loop_step tests
         flake8 loop_step tests
-        yapf --diff --recursive loop_step tests
 
   test:
     name: Test ${{ matrix.os }} Py${{ matrix.python-version }}

.github/workflows/Release.yaml

@@ -39,8 +39,8 @@ jobs:
     - name: Run linters
       shell: bash -l {0}
       run: |
+        black --extend-exclude '_version.py' --check --diff loop_step tests
         flake8 loop_step tests
-        yapf --diff --recursive loop_step tests
 
   test:
     name: Test ${{ matrix.os }} Py${{ matrix.python-version }}

Makefile

@@ -49,12 +49,12 @@ clean-test: ## remove test and coverage artifacts
 	rm -fr htmlcov/
 	find . -name '.pytype' -exec rm -fr {} +
 
-lint: ## check style with flake8
+lint: ## check style with black and flake8
+	black --extend-exclude '_version.py' --check --diff $(MODULE) tests
 	flake8 $(MODULE) tests
-	yapf --diff --recursive  $(MODULE) tests
 
 format: ## reformat with with yapf and isort
-	yapf --recursive --in-place $(MODULE) tests
+	black --extend-exclude '_version.py' $(MODULE) tests
 
 typing: ## check typing
 	pytype $(MODULE)

devtools/conda-envs/test_env.yaml

@@ -9,19 +9,18 @@ dependencies:
   - pip
 
   # Dependencies for this module
+  - psutil
   - seamm
 
   # Testing
+  - black
   - codecov
   - flake8
   - pytest
   - pytest-cov
 
   # Pip-only installs
   - pip:
-    # Testing
-    - yapf
-
     # Documentation
     - rinohtype
     - pygments

loop_step/__init__.py

@@ -17,8 +17,8 @@
 from ._version import get_versions
 
 __author__ = """Paul Saxe"""
-__email__ = 'psaxe@molssi.org'
+__email__ = "psaxe@molssi.org"
 versions = get_versions()
-__version__ = versions['version']
-__git_revision__ = versions['full-revisionid']
+__version__ = versions["version"]
+__git_revision__ = versions["full-revisionid"]
 del get_versions, versions