Skip to content

Commit ce5848c

Browse files
davidwaroquierswladerergpetretto
authored
Merge main back into develop (#41)
* added ecp functionality * add macos folders to gitignore * more options for setting basis * ecp tests and updates * fix linting * add raises regex match * update flake8 * fix pre-commit and linting * more linting * fix fmt parameter to comply with pymatgen new convention * Updated version and documentation for 1.3.1 release. * Update version of isort in .pre-commit-config This is to solve an issue with poetry config that is used in isort. * Update pyproject.toml Changed requirement on pymatgen version. * Update pyproject.toml Updated monty's dependency * Fixed comparison in test_files. * Fixed comparison utility function for tests. * Linting. * Fixed import error of plotting function from pymatgen for py3.9+. * Updated docs html. --------- Co-authored-by: Will Laderer <[email protected]> Co-authored-by: Guido Petretto <[email protected]>
1 parent 958eff4 commit ce5848c

File tree

112 files changed

+6226
-28329
lines changed

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

112 files changed

+6226
-28329
lines changed

‎.pre-commit-config.yaml

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -28,7 +28,7 @@ repos:
2828
hooks:
2929
- id: black
3030
- repo: https://github.com/PyCQA/isort
31-
rev: 5.6.4
31+
rev: 5.12.0
3232
hooks:
3333
- id: isort
3434
- repo: https://github.com/pycqa/pydocstyle

‎docs/_modules/cerberus/validator.html

Lines changed: 0 additions & 1838 deletions
This file was deleted.

‎docs/_modules/index.html

Lines changed: 34 additions & 121 deletions
Original file line numberDiff line numberDiff line change
@@ -1,89 +1,49 @@
1-
2-
31
<!DOCTYPE html>
4-
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
5-
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
2+
<html class="writer-html5" lang="en">
63
<head>
7-
<meta charset="utf-8">
8-
9-
<meta name="viewport" content="width=device-width, initial-scale=1.0">
10-
11-
<title>Overview: module code &mdash; turbomoleio 1.3.0 documentation</title>
12-
13-
14-
15-
16-
17-
4+
<meta charset="utf-8" />
5+
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
6+
<title>Overview: module code &mdash; turbomoleio 1.3.1 documentation</title>
7+
<link rel="stylesheet" type="text/css" href="../_static/pygments.css?v=fa44fd50" />
8+
<link rel="stylesheet" type="text/css" href="../_static/css/theme.css?v=19f00094" />
189

1910

20-
<script type="text/javascript" src="../_static/js/modernizr.min.js"></script>
21-
22-
23-
<script type="text/javascript" id="documentation_options" data-url_root="../" src="../_static/documentation_options.js"></script>
24-
<script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js"></script>
25-
<script src="../_static/jquery.js"></script>
26-
<script src="../_static/underscore.js"></script>
27-
<script src="../_static/doctools.js"></script>
28-
29-
<script type="text/javascript" src="../_static/js/theme.js"></script>
30-
31-
32-
11+
<!--[if lt IE 9]>
12+
<script src="../_static/js/html5shiv.min.js"></script>
13+
<![endif]-->
3314

34-
<link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
35-
<link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
36-
<link rel="stylesheet" href="../_static/pygments.css" type="text/css" />
37-
<link rel="stylesheet" href="../_static/css/theme.css" type="text/css" />
15+
<script src="../_static/jquery.js?v=5d32c60e"></script>
16+
<script src="../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
17+
<script data-url_root="../" id="documentation_options" src="../_static/documentation_options.js?v=992bbb82"></script>
18+
<script src="../_static/doctools.js?v=888ff710"></script>
19+
<script src="../_static/sphinx_highlight.js?v=4825356b"></script>
20+
<script src="../_static/js/theme.js"></script>
3821
<link rel="index" title="Index" href="../genindex.html" />
3922
<link rel="search" title="Search" href="../search.html" />
4023
</head>
4124

42-
<body class="wy-body-for-nav">
43-
44-
25+
<body class="wy-body-for-nav">
4526
<div class="wy-grid-for-nav">
46-
4727
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
4828
<div class="wy-side-scroll">
4929
<div class="wy-side-nav-search" >
50-
5130

5231

53-
<a href="../index.html" class="icon icon-home"> turbomoleio
54-
55-
5632

33+
<a href="../index.html" class="icon icon-home">
34+
turbomoleio
5735
</a>
58-
59-
60-
61-
6236
<div class="version">
63-
1.3.0
37+
1.3.1
6438
</div>
65-
66-
67-
68-
6939
<div role="search">
7040
<form id="rtd-search-form" class="wy-form" action="../search.html" method="get">
71-
<input type="text" name="q" placeholder="Search docs" />
41+
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
7242
<input type="hidden" name="check_keywords" value="yes" />
7343
<input type="hidden" name="area" value="default" />
7444
</form>
7545
</div>
76-
77-
78-
</div>
79-
80-
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
81-
82-
83-
84-
85-
86-
46+
</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
8747
<p class="caption" role="heading"><span class="caption-text">User guide</span></p>
8848
<ul>
8949
<li class="toctree-l1"><a class="reference internal" href="../datagroups.html">The data group files</a></li>
@@ -108,64 +68,29 @@
10868
<li class="toctree-l1"><a class="reference internal" href="../bugs.html">Reporting bugs</a></li>
10969
</ul>
11070

111-
112-
11371
</div>
11472
</div>
11573
</nav>
11674

117-
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
118-
119-
120-
<nav class="wy-nav-top" aria-label="top navigation">
121-
75+
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
12276
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
12377
<a href="../index.html">turbomoleio</a>
124-
12578
</nav>
12679

127-
12880
<div class="wy-nav-content">
129-
13081
<div class="rst-content">
131-
132-
133-
134-
135-
136-
137-
138-
139-
140-
141-
142-
143-
144-
145-
146-
147-
148-
<div role="navigation" aria-label="breadcrumbs navigation">
149-
82+
<div role="navigation" aria-label="Page navigation">
15083
<ul class="wy-breadcrumbs">
151-
152-
<li><a href="../index.html">Docs</a> &raquo;</li>
153-
154-
<li>Overview: module code</li>
155-
156-
84+
<li><a href="../index.html" class="icon icon-home" aria-label="Home"></a></li>
85+
<li class="breadcrumb-item active">Overview: module code</li>
15786
<li class="wy-breadcrumbs-aside">
158-
15987
</li>
160-
16188
</ul>
162-
163-
16489
<hr/>
16590
</div>
16691
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
16792
<div itemprop="articleBody">
168-
93+
16994
<h1>All modules for which code is available</h1>
17095
<ul><li><a href="turbomoleio/core/base.html">turbomoleio.core.base</a></li>
17196
<li><a href="turbomoleio/core/control.html">turbomoleio.core.control</a></li>
@@ -194,42 +119,30 @@ <h1>All modules for which code is available</h1>
194119
</ul>
195120

196121
</div>
197-
198122
</div>
199123
<footer>
200-
201124

202125
<hr/>
203126

204127
<div role="contentinfo">
205-
<p>
206-
&copy; Copyright 2018-2022 BASF SE, Matgenix SRL
207-
208-
</p>
128+
<p>&#169; Copyright 2018-2022 BASF SE, Matgenix SRL.</p>
209129
</div>
210-
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/rtfd/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
211130

212-
</footer>
131+
Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a
132+
<a href="https://github.com/readthedocs/sphinx_rtd_theme">theme</a>
133+
provided by <a href="https://readthedocs.org">Read the Docs</a>.
134+
213135

136+
</footer>
214137
</div>
215138
</div>
216-
217139
</section>
218-
219140
</div>
220-
221-
222-
223-
<script type="text/javascript">
141+
<script>
224142
jQuery(function () {
225143
SphinxRtdTheme.Navigation.enable(true);
226144
});
227-
</script>
228-
229-
230-
231-
232-
145+
</script>
233146

234147
</body>
235148
</html>

0 commit comments

Comments
 (0)