Merge pull request #171 from duartegroup/v1.3.0

v1.3.0

.github/workflows/catch.yml

@@ -1,6 +1,10 @@
 name: catch
 
-on: [push, pull_request]
+on:
+  push:
+    branches:
+      - master
+  pull_request:
 
 env:
   BUILD_TYPE: Release

.github/workflows/pytest.yml

@@ -1,6 +1,10 @@
 name: pytest
 
-on: [push, pull_request]
+on:
+  push:
+    branches:
+      - master
+  pull_request:
 
 jobs:
   test:
@@ -11,7 +15,7 @@ jobs:
       fail-fast: true
       matrix:
         os: ["ubuntu-latest", "macos-latest"]
-        python-version: ["3.7", "3.8", "3.9"]
+        python-version: ["3.8", "3.9", "3.10"]
 
     defaults:
       run:

.github/workflows/pytest_cov.yml

@@ -1,6 +1,10 @@
 name: pytest_codecov
 
-on: [push, pull_request]
+on:
+  push:
+    branches:
+      - master
+  pull_request:
 
 jobs:
   test:
@@ -11,8 +15,8 @@ jobs:
       fail-fast: true
       matrix:
         os: ["ubuntu-latest"]
-        python-version: ["3.7", "3.9"]   
-        
+        python-version: ["3.10"]
+
     defaults:
       run:
         shell: bash -l {0}
@@ -36,9 +40,9 @@ jobs:
 
     - name: Test
       run: |
-        py.test --cov-report xml --cov autode tests/
-        
-    - uses: codecov/codecov-action@v2
+        pytest --cov=./ --cov-report=xml
+
+    - uses: codecov/codecov-action@v3
       with:
         flags: unittests
         fail_ci_if_error: true

.gitignore

@@ -1,52 +1,21 @@
 \build/
-
 \dist/
-
 \.idea/
-
-autode/__pycache__/
-
+**__MACOSX/
+autode/ext/*.cpp
+**cmake-build-debug/
+autode/ext/CMakeFiles/
+**/__pycache__/
 autode\.egg-info/
-
+doc/_build/
+**.DS_Store
+**htmlcov/
 .coverage
-
 coverage.xml
-
-tests/__pycache__/
-
 tests/*.xyz
-
 **/tmp.xyz
-
-autode/conformers/__pycache__/
-
-autode/transition_states/__pycache__/
-
-autode/conformers/cconf_gen.c
-
-autode/solvent/csolvent.c
-
-doc/_build/
-.DS_Store
-
-tests/htmlcov/
-
+*.c
+*.so
 *.inp
-
 *.pyc
-
-htmlcov/
-
-tests/.autode_calculations
-
-tests/*/__MACOSX/
-
-tests/data/conformers/.autode_calculations
-
-autode/ext/*.cpp
-
-autode/ext/cmake-build-debug/
-
-autode/ext/CMakeFiles/
-
-autode/ext/cmake-build-debug*/
+**.autode_calculations

autode/__init__.py

@@ -1,23 +1,22 @@
-from autode.wrappers.keywords import (KeywordsSet, OptKeywords,
-                                      HessianKeywords, SinglePointKeywords,
-                                      Keywords, GradientKeywords)
-from autode.reactions.reaction import Reaction
-from autode.reactions.multistep import MultiStepReaction
-from autode.atoms import Atom
-from autode.species.molecule import (Reactant,  Product, Molecule, Species)
-from autode.species.complex import NCIComplex
-from autode.config import Config
-from autode.calculation import Calculation
 from autode import methods
 from autode import geom
 from autode import pes
 from autode import utils
 from autode import neb
 from autode import mol_graphs
 from autode import hessians
-
+from autode.reactions.reaction import Reaction
+from autode.reactions.multistep import MultiStepReaction
+from autode.atoms import Atom
+from autode.species.molecule import (Reactant,  Product, Molecule, Species)
+from autode.species.complex import NCIComplex
+from autode.config import Config
+from autode.calculations import Calculation
+from autode.wrappers.keywords import (KeywordsSet, OptKeywords,
+                                      HessianKeywords, SinglePointKeywords,
+                                      Keywords, GradientKeywords)
 """
-So, you want to bump the version.. make sure the following steps are followed
+Bumping the version number requires following the release proceedure:
 
 - Update changelog (doc/changelog.rst)
 
@@ -33,7 +32,7 @@
   - Merge when tests pass
 """
 
-__version__ = '1.2.3'
+__version__ = '1.3.0'
 
 
 __all__ = [