Merge pull request #195 from andrewtarzia/docsfix

Update docs with try.
JelfsMaterialsGroup · Dec 13, 2024 · 4e2e151 · 4e2e151
2 parents 27d25af + a3db314
commit 4e2e151
Show file tree

Hide file tree

Showing 3 changed files with 26 additions and 9 deletions.
diff --git a/docs/environment.yml b/docs/environment.yml
@@ -8,3 +8,5 @@ dependencies:
   - dgl
   - python=3.11
   - pip
+  - rdkit==2024.3.4
+  - espaloma_charge
diff --git a/docs/source/cage_optimisation.rst b/docs/source/cage_optimisation.rst
@@ -176,9 +176,14 @@ to get the structure below in a few minutes!
     import moldoc.molecule as molecule
     import stk
 
-    cage = stk.BuildingBlock.init_from_file(
-        'source/_static/openmm_opt_file.mol',
-    )
+    try:
+        cage = stk.BuildingBlock.init_from_file(
+            'source/_static/openmm_opt_file.mol',
+        )
+    except OSError:
+        cage = stk.BuildingBlock.init_from_file(
+            '_static/openmm_opt_file.mol',
+        )
 
     moldoc_display_molecule = molecule.Molecule(
         atoms=(

diff --git a/docs/source/hg_optimisation.rst b/docs/source/hg_optimisation.rst
@@ -47,9 +47,14 @@ cage. And we build to `stk.host_guest.Guest` objects.
     import moldoc.molecule as molecule
     import stk
 
-    hg_complex = stk.BuildingBlock.init_from_file(
-        'source/_static/unopt_hgcomplex.mol',
-    )
+    try:
+        hg_complex = stk.BuildingBlock.init_from_file(
+            'source/_static/unopt_hgcomplex.mol',
+        )
+    except OSError:
+        hg_complex = stk.BuildingBlock.init_from_file(
+            '_static/unopt_hgcomplex.mol',
+        )
 
     moldoc_display_molecule = molecule.Molecule(
         atoms=(
@@ -166,9 +171,14 @@ to get the structure below in a few minutes!
     import moldoc.molecule as molecule
     import stk
 
-    hg_complex = stk.BuildingBlock.init_from_file(
-        'source/_static/opt_complex.mol',
-    )
+    try:
+        hg_complex = stk.BuildingBlock.init_from_file(
+            'source/_static/opt_complex.mol',
+        )
+    except OSError:
+        hg_complex = stk.BuildingBlock.init_from_file(
+            '_static/opt_complex.mol',
+        )
 
     moldoc_display_molecule = molecule.Molecule(
         atoms=(