diff --git a/ccinput/packages/nwchem.py b/ccinput/packages/nwchem.py index b587af0..6ad72f8 100644 --- 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 index 262a947..62324b1 100644 --- 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 index 901825c..4e43f67 100644 --- 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 index 6032556..bb00862 100644 --- a/docs/source/overview.rst +++ b/docs/source/overview.rst @@ -72,9 +72,9 @@ 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 @@ -82,12 +82,12 @@ Density Functional Theory yes yes yes n.a. 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