Merge branch 'develop' into dependabot/pip/develop/pre-commit-3.3.3

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 2.0.0
+current_version = 2.0.1
 commit = True
 tag = True
 parse = (?P<major>\d+)\.(?P<minor>\d+)\.(?P<patch>\d+)(\-(?P<release>[a-z]+))?

.github/workflows/cd.yml

@@ -94,7 +94,7 @@ jobs:
       fail-fast: false
       matrix:
         python-version: ["3.8", "3.9", "3.10"]
-        aiida: [{version: 'aiida-core==2.1.2', name: '2.1.2'}]
+        aiida: [{version: 'aiida-core==2.3.0', name: '2.3.0'}]
         masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}]
         allowed-to-fail: [false]
 
@@ -125,7 +125,7 @@ jobs:
     - uses: actions/checkout@v3
 
     - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v3
+      uses: actions/setup-python@v4
       with:
         python-version: ${{ matrix.python-version }}
 

.github/workflows/ci.yml

@@ -88,7 +88,7 @@ jobs:
       fail-fast: false
       matrix:
         python-version: ["3.8", "3.9", "3.10"]
-        aiida: [{version: 'aiida-core==2.1.2', name: '2.1.2'}]
+        aiida: [{version: 'aiida-core==2.3.0', name: '2.3.0'}]
         masci-tools: [{version: 'git+https://github.com/JuDFTteam/masci-tools.git@develop', name: '-masci-develop'}]
         allowed-to-fail: [false]
 

.pre-commit-config.yaml

@@ -7,7 +7,7 @@ ci:
 
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v4.5.0
     hooks:
       - id: trailing-whitespace
       - id: end-of-file-fixer
@@ -18,7 +18,7 @@ repos:
       - id: forbid-new-submodules
 
   - repo: https://github.com/google/yapf
-    rev: v0.32.0
+    rev: v0.40.2
     hooks:
       - id: yapf
         name: yapf
@@ -27,7 +27,7 @@ repos:
         additional_dependencies: [toml]
 
   - repo: https://github.com/ikamensh/flynt/
-    rev: '0.78'
+    rev: '1.0.1'
     hooks:
     -   id: flynt
         args: [

.zenodo.json

@@ -8,7 +8,7 @@
     "access_right": "open",
     "communities": [
       {
-        "id": "compmatsci"
+        "identifier": "compmatsci"
       }
     ],
     "keywords": [

aiida_kkr/__init__.py

@@ -2,4 +2,4 @@
 AiiDA KKR
 """
 
-__version__ = '2.0.0'
+__version__ = '2.0.1'