Merge pull request #254 from nlesc-nano/release

REL: Prepare for CAT 0.11.0 release
nlesc-nano · Jun 7, 2022 · b005a92 · b005a92
2 parents 064a64a + e16d4b1
commit b005a92
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Showing 4 changed files with 17 additions and 12 deletions.
diff --git a/.github/workflows/pypi.yaml b/.github/workflows/pypi.yaml
@@ -8,10 +8,10 @@ jobs:
     publish:
         runs-on: ubuntu-latest
         steps:
-            -   uses: actions/checkout@v2
+            -   uses: actions/checkout@v3
 
             -   name: Set up Python
-                uses: actions/setup-python@v2
+                uses: actions/setup-python@v3
 
             -   name: Install dependencies
                 run: pip install wheel twine

diff --git a/.github/workflows/pythonpackage.yml b/.github/workflows/pythonpackage.yml
@@ -39,7 +39,7 @@ jobs:
                         version: "3.6"
                         conda: true
         steps:
-            -   uses: actions/checkout@v2
+            -   uses: actions/checkout@v3
 
             -   name: Setup Conda
                 if: matrix.conda == true
@@ -49,7 +49,7 @@ jobs:
 
             -   name: Set up Python
                 if: matrix.conda == false
-                uses: actions/setup-python@v2
+                uses: actions/setup-python@v3
                 with:
                     python-version: ${{ matrix.version }}
 
@@ -108,20 +108,18 @@ jobs:
                     pytest -m "not slow"
 
             -   name: Run codecov
-                uses: codecov/codecov-action@v2
+                uses: codecov/codecov-action@v3
                 with:
                     file: ./coverage.xml
                     name: codecov-umbrella
 
     Linting:
         runs-on: ubuntu-latest
         steps:
-            -   uses: actions/checkout@v2
+            -   uses: actions/checkout@v3
 
-            -   name: Set up Python 3.10 on ubuntu-latest
-                uses: actions/setup-python@v2
-                with:
-                    python-version: "3.10"
+            -   name: Set up Python on ubuntu-latest
+                uses: actions/setup-python@v3
 
             -   name: Install linters
                 run: |

diff --git a/CAT/__version__.py b/CAT/__version__.py
@@ -1,3 +1,3 @@
 """The **CAT** version."""
 
-__version__ = '0.10.6'
+__version__ = '0.11.0'
diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -8,7 +8,14 @@ This project adheres to `Semantic Versioning <http://semver.org/>`_.
 
 0.11.0
 ******
-* Improved the ligand conformation optimization.
+* Add the `remove_anchor_hydrogens` option to the cone-angle workflow
+* Minor improvements to computing the ligand conformer optimization cost function
+* Improve the ligand conformation search
+* Fix the CAT logger failing to write to stdout
+* Set the default Indium (formal) charge to 3+
+* Fix the ligand conformation optimizer failing for certain cyclic systems
+* Only disable the rdkit `SANITIZE_ADJUSTHS` when strictly required
+* Fix the `anchor.kind = "mean"` keyword being broke
 
 
 0.10.6