Commit 7ec1907f authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

generate minimal documentation for mopac calculator and link properly. Edit...

generate minimal documentation for mopac calculator and link properly.  Edit mopac docstring to avoid errors
parent 168fa9fa
Pipeline #13501995 passed with stage
in 6 minutes and 47 seconds
......@@ -33,13 +33,13 @@ class MOPAC(FileIOCalculator):
label='mopac', atoms=None, **kwargs):
"""Construct MOPAC-calculator object.
Parameters
==========
Parameters:
label: str
Prefix for filenames (label.mop, label.out, ...)
Examples
========
Examples:
Use default values to do a single SCF calculation and print
the forces (task='1SCF GRADIENTS')
......
......@@ -86,7 +86,7 @@ gaussian Gaussian based electronic structure code
:mod:`~ase.calculators.gulp` Interatomic potential code
:mod:`~ase.calculators.jacapo` Plane-wave ultra-soft pseudopotential code
:mod:`~ase.calculators.lammps` Classical molecular dynamics code
mopac ...
:mod:`~ase.calculators.mopac` ...
:mod:`~ase.calculators.nwchem` Gaussian based electronic structure code
:mod:`~ase.calculators.octopus` Real-space pseudopotential code
:mod:`~ase.calculators.siesta` LCAO pseudopotential code
......@@ -212,6 +212,7 @@ the :meth:`set` method:
jacapo
lammps
lammpsrun
mopac
nwchem
octopus
siesta
......
.. module:: ase.calculators.mopac
Mopac
=====
http://openmopac.net/
.. autoclass:: MOPAC
......@@ -229,7 +229,7 @@ Contents
.. _Gaussian: http://www.gaussian.com/
.. _Mopac: http://openmopac.net/
.. _Mopac: ase/calculators/mopac.html
.. _Sphinx: http://sphinx.pocoo.org
.. _Asap: http://wiki.fysik.dtu.dk/asap
.. _CAMd: http://www.camd.dtu.dk
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