Fixed docs and minor tweaks

cyllab · Jul 15, 2023 · 529d38a · 529d38a
1 parent d38ef0c
commit 529d38a
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Showing 4 changed files with 11 additions and 8 deletions.
diff --git a/ccinput/packages/nwchem.py b/ccinput/packages/nwchem.py
@@ -485,6 +485,6 @@ def create_input_file(self):
     @property
     def output(self):
         if self.radii_parameters != "":
-            return f"{self.input_file}\nSolvation parameters file:\n{self.radii_parameters}"
+            return f"---Input file---\n{self.input_file}\n\n---Solvation parameters file---\n{self.radii_parameters}"
         else:
             return self.input_file
diff --git a/ccinput/packages/xtb.py b/ccinput/packages/xtb.py
@@ -353,4 +353,6 @@ def output(self):
         if self.input_file == "":
             return self.command
         else:
-            return f"{self.command}\n\n---input:\n{self.input_file}"
+            return (
+                f"---Command---:\n{self.command}\n\n---Input file---\n{self.input_file}"
+            )
diff --git a/docs/requirements.txt b/docs/requirements.txt
@@ -1,2 +1,3 @@
 sphinx-toolbox==2.15.3
 sphinx-argparse==0.3.1
+sphinx_rtd_theme
diff --git a/docs/source/overview.rst b/docs/source/overview.rst
@@ -72,22 +72,22 @@ Molecular orbital visualisation    no          yes         no           no
 =============================== ============ =========== =========== ========= ==========
 
 
-=============================== ============ =========== =========== ========= ==========
+=============================== ============ =========== =========== ========= ===========
 Level of theory                 Gaussian 16    ORCA 5      Q-Chem       xtb      nwchem
-=============================== ============ =========== =========== ========= ==========
+=============================== ============ =========== =========== ========= ===========
 Tight-binding methods              no          yes [3]_    n.a.         yes       n.a.
 Semi-empirical methods             yes         yes         yes          n.a.      n.a.
 Hartree-fock                       yes         yes         yes          n.a.      yes
 Density Functional Theory          yes         yes         yes          n.a.      yes
 Grimme's "3c" methods              n.a.        yes         no           n.a.      n.a.
 Møller-Plesset                     no          yes         no           n.a.      yes [5]_
 Coupled Cluster                    n.a.        yes         no           n.a.      yes
-=============================== ============ =========== =========== ========= ==========
+=============================== ============ =========== =========== ========= ===========
 
 
-=============================== ============ =========== =========== ========= ==========
+=============================== ============ =========== =========== =========== ==========
 Feature                         Gaussian 16    ORCA 5      Q-Chem       xtb      nwchem
-=============================== ============ =========== =========== ========= ==========
+=============================== ============ =========== =========== =========== ==========
 Implicit solvation                 yes         yes         yes          yes       yes
 Choice of solvation radii set      yes         yes         no           n.a.      no
 Custom solvation radii             yes         yes         yes          n.a.      yes
@@ -96,7 +96,7 @@ Density fitting                    yes         yes         no           n.a.
 Custom additional keywords         yes         yes         no           yes       yes
 Dispersion corrections             yes         yes         yes          yes [4]_  yes
 Counter-poise correction           yes         no          no           yes [4]_  no
-=============================== ============ =========== =========== ========= ==========
+=============================== ============ =========== =========== =========== ==========
 
 
 .. [1] Single-point energy calculation, geometrical optimisation, frequency calculation