From dc8312db63682bbf049a923d9c3ca2e049b302e0 Mon Sep 17 00:00:00 2001 From: Jan Hermann Date: Fri, 30 Nov 2018 13:25:04 +0100 Subject: [PATCH] update documentation --- docs/api.rst | 2 +- docs/conf.py | 4 +++- docs/glossary.rst | 26 ++++++++++++++++++++++++++ docs/index.rst | 1 + mona/sci/aims/__init__.py | 12 ++++++++++-- pyproject.toml | 2 +- 6 files changed, 42 insertions(+), 5 deletions(-) create mode 100644 docs/glossary.rst diff --git a/docs/api.rst b/docs/api.rst index fcd0dc8..ceabbfb 100644 --- a/docs/api.rst +++ b/docs/api.rst @@ -45,7 +45,7 @@ FHI-aims .. autofunction:: parse_aims LaTeX -^^^^^^^^ +^^^^^ .. automodule:: mona.sci.tex :members: diff --git a/docs/conf.py b/docs/conf.py index da927ee..2983249 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -34,7 +34,8 @@ def __getattr__(cls, name): 'textx', 'textx.metamodel', 'numpy', - 'contextvars', # for python 3.6 (readthedocs) + # for python 3.6 (readthedocs) + 'contextvars', 'contextlib', 'importlib.resources', ] @@ -85,3 +86,4 @@ def __getattr__(cls, name): '**': ['about.html', 'navigation.html', 'relations.html', 'searchbox.html'] } htmlhelp_basename = f'{project}doc' +autodoc_default_options = {'special-members': '__call__'} diff --git a/docs/glossary.rst b/docs/glossary.rst new file mode 100644 index 0000000..94a061e --- /dev/null +++ b/docs/glossary.rst @@ -0,0 +1,26 @@ +Glossary +======== + +.. glossary:: + + task + The basic building block of a calculation. A task consists of a Python + function and the arguments passed into it (inputs). The result of + a task is the return value of the function (output). A task depends on + other tasks when its inputs reference outputs of other tasks. When + run, a task can create new tasks, and its output may reference outputs + of those tasks. + + rule + Recipe for creating tasks. Calling a rule with soem arguments creates + a task with those arguments as inputs. + + task factory + Generalization of a rule that returns a task when called, but may first + preprocess the arguments before assigning them as inputs to the task. + + directory task + A special kind of file-based :term:`task` which has an executable instead of + a Python function and files instead of arguments, and the output is + a collection of files generated by the executable when run in + a temporary directory with the input files present. diff --git a/docs/index.rst b/docs/index.rst index d73ceb7..8c1648c 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -10,6 +10,7 @@ User guide :maxdepth: 2 quickstart + glossary API reference ------------- diff --git a/mona/sci/aims/__init__.py b/mona/sci/aims/__init__.py index 57fa2e7..1ed54b9 100644 --- a/mona/sci/aims/__init__.py +++ b/mona/sci/aims/__init__.py @@ -1,4 +1,12 @@ -from .aims import Aims, SpeciesDefaults +from .aims import Aims, Atoms, Control, Geom, Script, SpeciesDefaults from .parse import parse_aims -__all__ = ['Aims', 'SpeciesDefaults', 'parse_aims'] +__all__ = [ + 'Aims', + 'Atoms', + 'SpeciesDefaults', + 'Control', + 'Geom', + 'Script', + 'parse_aims', +] diff --git a/pyproject.toml b/pyproject.toml index e799ea0..d4638b2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,7 @@ skip-string-normalization = true [tool.poetry] name = "mona" -version = "0.2.5" +version = "0.2.6" description = "Calculation framework" readme = "README.md" authors = ["Jan Hermann "]