Merge pull request #197 from pyiron/docs_theme

update docs theme

.ci_support/environment-docs.yml

@@ -1,19 +1,20 @@
 channels:
 - conda-forge
 dependencies:
-  - nbsphinx
-  - sphinx
-  - myst-parser
-  - numpy
-  - ase =3.22.1
-  - coverage
-  - numpy =1.26.3
-  - scipy =1.12.0
-  - spglib =2.2.0
-  - phonopy =2.21.0
-  - structuretoolkit =0.0.18
-  - seekpath =2.1.0
-  - lammps =2023.08.02
-  - pandas =2.2.0
-  - pylammpsmpi =0.2.11
-  - jinja2 =3.1.3
+- nbsphinx
+- sphinx
+- sphinx_rtd_theme
+- myst-parser
+- numpy
+- ase =3.22.1
+- coverage
+- numpy =1.26.3
+- scipy =1.12.0
+- spglib =2.2.0
+- phonopy =2.21.0
+- structuretoolkit =0.0.18
+- seekpath =2.1.0
+- lammps =2023.08.02
+- pandas =2.2.0
+- pylammpsmpi =0.2.11
+- jinja2 =3.1.3

atomistics/calculators/ase.py

@@ -83,13 +83,13 @@ def evaluate_with_ase(
             ase_optimizer_kwargs=ase_optimizer_kwargs,
         )
     elif "optimize_positions_and_volume" in tasks:
-        results[
-            "structure_with_optimized_positions_and_volume"
-        ] = optimize_positions_and_volume_with_ase(
-            structure=structure,
-            ase_calculator=ase_calculator,
-            ase_optimizer=ase_optimizer,
-            ase_optimizer_kwargs=ase_optimizer_kwargs,
+        results["structure_with_optimized_positions_and_volume"] = (
+            optimize_positions_and_volume_with_ase(
+                structure=structure,
+                ase_calculator=ase_calculator,
+                ase_optimizer=ase_optimizer,
+                ase_optimizer_kwargs=ase_optimizer_kwargs,
+            )
         )
     elif "calc_energy" in tasks or "calc_forces" in tasks or "calc_stress" in tasks:
         return calc_static_with_ase(

atomistics/calculators/lammps/calculator.py

@@ -429,13 +429,13 @@ def evaluate_with_lammps_library(
 ):
     results = {}
     if "optimize_positions_and_volume" in tasks:
-        results[
-            "structure_with_optimized_positions_and_volume"
-        ] = optimize_positions_and_volume_with_lammps(
-            structure=structure,
-            potential_dataframe=potential_dataframe,
-            lmp=lmp,
-            **lmp_optimizer_kwargs,
+        results["structure_with_optimized_positions_and_volume"] = (
+            optimize_positions_and_volume_with_lammps(
+                structure=structure,
+                potential_dataframe=potential_dataframe,
+                lmp=lmp,
+                **lmp_optimizer_kwargs,
+            )
         )
     elif "optimize_positions" in tasks:
         results["structure_with_optimized_positions"] = optimize_positions_with_lammps(

atomistics/calculators/qe.py

@@ -227,17 +227,17 @@ def evaluate_with_qe(
 ):
     results = {}
     if "optimize_positions_and_volume" in tasks:
-        results[
-            "structure_with_optimized_positions_and_volume"
-        ] = optimize_positions_and_volume_with_qe(
-            structure=structure,
-            calculation_name=calculation_name,
-            working_directory=working_directory,
-            kpts=kpts,
-            pseudopotentials=pseudopotentials,
-            tstress=tstress,
-            tprnfor=tprnfor,
-            **kwargs,
+        results["structure_with_optimized_positions_and_volume"] = (
+            optimize_positions_and_volume_with_qe(
+                structure=structure,
+                calculation_name=calculation_name,
+                working_directory=working_directory,
+                kpts=kpts,
+                pseudopotentials=pseudopotentials,
+                tstress=tstress,
+                tprnfor=tprnfor,
+                **kwargs,
+            )
         )
     elif "calc_energy" in tasks or "calc_forces" in tasks or "calc_stress" in tasks:
         results = calc_static_with_qe(

docs/source/conf.py

@@ -23,7 +23,14 @@
 # -- Options for HTML output -------------------------------------------------
 # https://www.sphinx-doc.org/en/master/usage/configuration.html#options-for-html-output
 
-html_theme = 'alabaster'
+try:
+    import sphinx_rtd_theme
+    html_theme = 'sphinx_rtd_theme'
+    html_logo = "../_static/pyiron-logo.png"
+    html_favicon = "../_static/pyiron_logo.ico"
+except ImportError:
+    html_theme = 'alabaster'
+
 html_static_path = ['_static']