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doc fixes for workflows
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Note that sphinx is still complaining about duplicate object descriptions
in workflows.base.WorkflowBase, namely any of the attributes.
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orbeckst committed Nov 1, 2022
1 parent 2767f54 commit c57934a
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Showing 3 changed files with 13 additions and 8 deletions.
6 changes: 3 additions & 3 deletions docs/workflows.rst
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Expand Up @@ -15,8 +15,8 @@ for doing automatic absolute binding free energy (ABFE) analysis.
.. currentmodule:: alchemlyb.workflows

.. autosummary::
:toctree: workflows
:toctree: workflows

base
ABFE
base
ABFE

9 changes: 6 additions & 3 deletions docs/workflows/alchemlyb.workflows.base.rst
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@@ -1,9 +1,10 @@
The base workflow
=================
.. automodule:: alchemlyb.workflows.base

The :class:`alchemlyb.workflows.base.WorkflowBase` provides a basic API
template for the workflow development.
The workflow should be able to run in an automatic fashion. ::
The :class:`alchemlyb.workflows.base.WorkflowBase` class provides a
basic API template for the workflow development. The workflow should
be able to run in an automatic fashion. ::

>>> from alchemlyb.workflows.base import WorkflowBase
>>> workflow = WorkflowBase(units='kT', software='Gromacs', T=298,
Expand All @@ -25,6 +26,8 @@ step-by-step fashion. ::

API Reference
-------------
.. currentmodule:: alchemlyb.workflows.base

.. autoclass:: alchemlyb.workflows.base.WorkflowBase
:members:
:inherited-members:
6 changes: 4 additions & 2 deletions src/alchemlyb/workflows/base.py
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@@ -1,3 +1,5 @@
"""Basic building blocks for free energy workflows."""

import pandas as pd

class WorkflowBase():
Expand All @@ -13,7 +15,6 @@ class WorkflowBase():
Parameters
----------
units : string, optional
The unit used for printing and plotting results. {'kcal/mol', 'kJ/mol',
'kT'}. Default: 'kT'.
Expand All @@ -30,10 +31,11 @@ class WorkflowBase():
Attributes
----------
file_list : list
A list of files to be read by the parser.
.. versionadded:: 0.7.0
"""
def __init__(self, units='kT', software='Gromacs', T=298, out='./', *args,
**kwargs):
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