[DOCS] Adding fair software badge and GA

.github/workflows/fair-software.yml

@@ -0,0 +1,15 @@
+name: fair-software
+
+on: push
+
+jobs:
+  verify:
+    name: "fair-software"
+    runs-on: ubuntu-latest
+    steps:
+      - uses: fair-software/[email protected]
+        name: Measure compliance with fair-software.eu recommendations
+        env:
+          PYCHARM_HOSTED: "Trick colorama into displaying colored output" 
+        with:
+          MY_REPO_URL: "https://github.com/${{ github.repository }}"

README.md

@@ -27,7 +27,7 @@
 
 [](https://bestpractices.coreinfrastructure.org/projects/8847/badge)
 
- [//]: # (The previous line invisible link is for compatibility with the howfairis script https://github.com/fair-software/howfairis-github-action/tree/main wich uses the old bestpractives URL)
+[//]: # (The previous line invisible link is for compatibility with the howfairis script https://github.com/fair-software/howfairis-github-action/tree/main wich uses the old bestpractices URL)
 
 
 

biobb_gromacs/__init__.py

@@ -1,3 +1,6 @@
+from . import gromacs
+from . import gromacs_extra
+
 name = "biobb_gromacs"
 __all__ = ["gromacs", "gromacs_extra"]
 __version__ = "4.1.1"

biobb_gromacs/gromacs/__init__.py

@@ -1,2 +1,14 @@
+from . import editconf
+from . import genion
+from . import genrestr
+from . import grompp
+from . import make_ndx
+from . import mdrun
+from . import pdb2gmx
+from . import gmxselect
+from . import solvate
+from . import grompp_mdrun
+from . import trjcat
+
 name = "gromacs"
 __all__ = ["editconf", "genion", "genrestr", "grompp", "make_ndx", "mdrun", "pdb2gmx", "gmxselect", "solvate", "grompp_mdrun", "trjcat"]

biobb_gromacs/gromacs_extra/__init__.py

@@ -1,2 +1,5 @@
+from . import append_ligand
+from . import ndx2resttop
+
 name = "gromacs_extra"
 __all__ = ["append_ligand", "ndx2resttop"]