Merge branch 'MDAnalysis:main' into main

Author: Marcello-Sega

mdakits/helanal/status.yaml

@@ -11,12 +11,12 @@ develop:
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 5
+  numfails: 7
   run_tests: false
 latest:
   install_mdakit: true
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 4
+  numfails: 6
   run_tests: false

mdakits/lipyds/metadata.yaml

@@ -15,19 +15,19 @@ documentation_home: https://lipyds.readthedocs.io/en/latest/
 documentation_type: API
 
 ## Optional entries
+install:
+  - mamba install -c conda-forge lipyds
 src_install:
   - mamba install -c conda-forge pyvista cython matplotlib nptyping "numpy>=1.20.0" pandas "scikit-learn>=0.21.0" scipy
   - git clone https://github.com/lilyminium/lipyds.git
   - cd lipyds
   - python setup.py install
-python_requires: ">=3.6"
-mdanalysis_requires: ">=1.0.0"
+python_requires: ">=3.10"
+mdanalysis_requires: ">=2.0.0"
 run_tests:
-  - cd lipyds
-  - pip install -e .
-  - pytest -v ./lipyds/tests
+  - pytest -n auto --pyargs lipyds
 test_dependencies:
-  - pip install pytest
+  - pip install pytest pytest-xdist
 development_status: Beta
 publications:
   - https://doi.org/10.1016/j.bbadva.2021.100010

mdakits/maicos/status.yaml

@@ -11,12 +11,12 @@ develop:
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 5
-  run_tests: false
+  numfails: 0
+  run_tests: true
 latest:
   install_mdakit: true
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 5
+  numfails: 7
   run_tests: false

mdakits/mda-tui/status.yaml

@@ -11,12 +11,12 @@ develop:
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 36
+  numfails: 38
   run_tests: false
 latest:
   install_mdakit: true
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 36
+  numfails: 38
   run_tests: false

mdakits/pytim/status.yaml

@@ -11,12 +11,12 @@ develop:
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 0
-  run_tests: true
+  numfails: 2
+  run_tests: false
 latest:
   install_mdakit: true
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 4
+  numfails: 6
   run_tests: false

mdakits/solvation-analysis/status.yaml

@@ -11,7 +11,7 @@ develop:
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 5
+  numfails: 7
   run_tests: false
 latest:
   install_mdakit: true

mdakits/zarrtraj/status.yaml

@@ -18,5 +18,5 @@ latest:
   install_mdanalysis: true
   install_python: true
   install_test_deps: true
-  numfails: 3
+  numfails: 5
   run_tests: false