Wrappers
========

.. automodule:: qm_atlas.wrappers
   :members:
   :undoc-members:
   :show-inheritance:

xtb
---

.. automodule:: qm_atlas.wrappers.xtb
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.xtb.XCONTROL_TEMPLATE_OPT
   :no-value:
.. autodata:: qm_atlas.wrappers.xtb.XCONTROL_TEMPLATE_SP
   :no-value:
.. autodata:: qm_atlas.wrappers.xtb.DEFAULT_FORCE_CONSTANT

.. automodule:: qm_atlas.wrappers.torsion_constraints
   :members:
   :undoc-members:

Turbomole
---------

.. automodule:: qm_atlas.wrappers.turbomole.single_point
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.turbomole.single_point.PREPARE_SP
   :no-value:
.. autodata:: qm_atlas.wrappers.turbomole.single_point.DEFAULT_BASIS
.. autodata:: qm_atlas.wrappers.turbomole.single_point.DEFAULT_FUNCTIONAL
.. autodata:: qm_atlas.wrappers.turbomole.single_point.DEFAULT_GRID
.. autodata:: qm_atlas.wrappers.turbomole.single_point.DEFAULT_SCF_CONV
.. autodata:: qm_atlas.wrappers.turbomole.single_point.DEFAULT_SCFITERLIMIT
.. autodata:: qm_atlas.wrappers.turbomole.single_point.DEFAULT_RICORE
.. autodata:: qm_atlas.wrappers.turbomole.single_point.DEFAULT_SOLVENT

.. automodule:: qm_atlas.wrappers.turbomole.jobex
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.turbomole.jobex.PREPARE_JOBEX
   :no-value:
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_BASIS
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_FUNCTIONAL
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_STEPS
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_ENERGY_CONV
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_SCF_CONV
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_GEOM_CONV
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_GRID
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_SCFITERLIMIT
.. autodata:: qm_atlas.wrappers.turbomole.jobex.DEFAULT_SOLVENT

.. automodule:: qm_atlas.wrappers.turbomole.xtb_opt
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.turbomole.xtb_opt.XCONTROL_TEMPLATE_CSTR
   :no-value:
.. autodata:: qm_atlas.wrappers.turbomole.xtb_opt.DEFAULT_XTB_TM_STEPS
.. autodata:: qm_atlas.wrappers.turbomole.xtb_opt.DEFAULT_OPT_LEVEL

.. automodule:: qm_atlas.wrappers.turbomole.freeh
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.turbomole.freeh.PREPARE_FREEH
   :no-value:
.. autodata:: qm_atlas.wrappers.turbomole.freeh.FREEH_SETTINGS
   :no-value:

.. automodule:: qm_atlas.wrappers.turbomole.fukui
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.turbomole.fukui.PREPARE_FUKUI
   :no-value:

.. automodule:: qm_atlas.wrappers.turbomole.nmr_shielding
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.turbomole.nmr_shielding.PREPARE_NMR
   :no-value:

.. automodule:: qm_atlas.wrappers.turbomole.vcd
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.turbomole.vcd.PREPARE_VCD
   :no-value:

.. automodule:: qm_atlas.wrappers.turbomole.utils
   :members:
   :undoc-members:

COSMOtherm
----------

.. automodule:: qm_atlas.wrappers.cosmotherm.interface
   :members:
   :undoc-members:

.. automodule:: qm_atlas.wrappers.cosmotherm.cosmo_tasks
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.cosmotherm.cosmo_tasks.DG_SETTINGS
.. autodata:: qm_atlas.wrappers.cosmotherm.cosmo_tasks.DESCRIPTORS_SETTINGS

.. automodule:: qm_atlas.wrappers.cosmotherm.cpsa
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.cosmotherm.cpsa.MLIMIT
.. autodata:: qm_atlas.wrappers.cosmotherm.cpsa.PLIMIT

.. automodule:: qm_atlas.wrappers.cosmotherm.cosmo_utils
   :members:
   :undoc-members:

.. automodule:: qm_atlas.wrappers.cosmotherm.cosmo_cocrystal
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.cosmotherm.cosmo_cocrystal.COCRYSTAL_SETTINGS

.. automodule:: qm_atlas.wrappers.cosmotherm.cosmo_solubility
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.cosmotherm.cosmo_solubility.SOLUBILITY_SETTINGS
.. autodata:: qm_atlas.wrappers.cosmotherm.cosmo_solubility.NUM_STEPS_BINARY_MIXTURE
.. autodata:: qm_atlas.wrappers.cosmotherm.cosmo_solubility.NUM_STEPS_TERNARY_MIXTURE

Jaguar
------

.. automodule:: qm_atlas.wrappers.jaguar.bond_dissociation
   :members:
   :undoc-members:

.. automodule:: qm_atlas.wrappers.jaguar.qm_descriptors
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.jaguar.qm_descriptors.DEFAULT_BASIS
.. autodata:: qm_atlas.wrappers.jaguar.qm_descriptors.DEFAULT_FUNCTIONAL

.. automodule:: qm_atlas.wrappers.jaguar.common
   :members:
   :undoc-members:

MoKa
----

.. automodule:: qm_atlas.wrappers.moka.blabber
   :members:
   :undoc-members:

.. automodule:: qm_atlas.wrappers.moka.moka
   :members:
   :undoc-members:

.. automodule:: qm_atlas.wrappers.moka.process
   :members:
   :undoc-members:

MacroModel
----------

.. automodule:: qm_atlas.wrappers.macromodel
   :members:
   :imported-members:
   :undoc-members:

.. automodule:: qm_atlas.wrappers.macromodel.utils
   :members:
   :undoc-members:

MOE
---

.. automodule:: qm_atlas.wrappers.moe
   :members:
   :imported-members:
   :undoc-members:

OpenEye Omega
-------------

.. automodule:: qm_atlas.wrappers.openeye
   :members:
   :undoc-members:

CORINA
------

.. automodule:: qm_atlas.wrappers.corina
   :members:
   :undoc-members:

.. autodata:: qm_atlas.wrappers.corina.CORINA_DRIVEROPT

UniCon
------

.. automodule:: qm_atlas.wrappers.unicon
   :members:
   :undoc-members:

Shared utilities
----------------

.. automodule:: qm_atlas.wrappers.common
   :members:
   :undoc-members:

.. automodule:: qm_atlas.wrappers.helpers
   :members:
   :undoc-members: