Deploy docs to develop by GitHub Actions triggered by 5d185c9

manual/develop/en/html/.buildinfo

@@ -1,4 +1,4 @@
 # Sphinx build info version 1
 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
-config: eafbe37023600c0e9e2edc8f72e91e41
+config: 8336bb9069069badc2ccc5be38eaf940
 tags: 645f666f9bcd5a90fca523b33c5a78b7

manual/develop/en/html/_sources/cif2x/about/index.rst.txt

@@ -12,8 +12,7 @@ Therefore, the development of tools and environments for the rapid generation of
 Cif2x is a tool that generates input files for first-principles calculations from cif files.
 It constructs parts that vary depending on the type of material and computational conditions from crystal structure data, using input parameters as a template.
 It is capable of generating multiple input files tailored to specific computational conditions.
-Currently, it supports `VASP <https://www.vasp.at>`, `Quantum ESPRESSO <https://www.quantum-espresso.org>`, and `OpenMX <http://www.openmx-square.org>`,
-with plans to support `AkaiKKR <http://kkr.issp.u-tokyo.ac.jp>` in the future.
+Currently, it supports `VASP <https://www.vasp.at>`_, `Quantum ESPRESSO <https://www.quantum-espresso.org>`_, `OpenMX <http://www.openmx-square.org>`_, and `AkaiKKR <http://kkr.issp.u-tokyo.ac.jp>`_.
 
 License
 ----------------------------------------------------------------
@@ -25,8 +24,6 @@ Contributors
 
 This software was developed by the following contributors.
 
--  ver.1.0-alpha (Released on 2023/12/28)
-
    -  Developers
 
       -  Kazuyoshi Yoshimi (The Instutite for Solid State Physics, The University of Tokyo)
@@ -49,6 +46,17 @@ This software was developed by the following contributors.
 
       -  Taisuke Ozaki (The Instutite for Solid State Physics, The University of Tokyo)
 
+Release history
+----------------------------------------------------------------
+
+  ver.1.0.1
+    Released on 2024/03/31
+
+  ver.1.0.0
+    Released on 2024/03/19
+
+  ver.1.0-alpha
+    Released on 2023/12/28
 
 Copyright
 ----------------------------------------------------------------

manual/develop/en/html/_sources/cif2x/basic-usage.rst.txt

@@ -14,6 +14,7 @@ Installation and basic usage
   - pandas module
   - monty module
   - OpenBabel module (optional)
+  - AkaiKKRPythonUtil module
 
 **Official pages**
 
@@ -39,6 +40,15 @@ Installation and basic usage
   The executable file ``cif2x`` will be installed.
   You may need to add ``--user`` option next to ``install`` keyword above in case you are not allowed to install packages system-wide.
 
+  AkaiKKRPythonUtil module need to be installed separately. The source package is available from `the repository <https://github.com/AkaiKKRteam/AkaiKKRPythonUtil>`_. Then follow the steps below to install the module along with the required seaborn module:
+
+  .. code-block:: bash
+
+     $ git clone https://github.com/AkaiKKRteam/AkaiKKRPythonUtil.git
+     $ cd ./AkaiKKRPythonUtil/library/PyAkaiKKR
+     $ python3 -m pip install .
+     $ python3 -m pip install seaborn
+
 
 **Directory structure**
 
@@ -70,13 +80,18 @@ Installation and basic usage
      |       |-- openmx/
      |       |   |-- __init__.py
      |       |   |-- vps_table.py
+     |       |-- struct2akaikkr.py
+     |       |-- akaikkr/
+     |       |   |-- make_input.py
+     |       |   |-- read_input.py
+     |       |   |-- run_cif2kkr.py
      |       |-- utils.py
      |-- sample/
 
 
 **Basic usage**
 
-  ``cif2x`` is a tool to generate a set of input files for first-principles calculation software. It takes an input parameter file as a template, and generates parameter items that may vary by materials and calculation conditions from crystallographic data. In the present version, ``cif2x`` supports Quantum ESPRESSO, VASP, and OpenMX.
+  ``cif2x`` is a tool to generate a set of input files for first-principles calculation software. It takes an input parameter file as a template, and generates parameter items that may vary by materials and calculation conditions from crystallographic data. In the present version, ``cif2x`` supports Quantum ESPRESSO, VASP, OpenMX, and AkaiKKR.
 
   #. Prepare input parameter file
 
@@ -92,7 +107,7 @@ Installation and basic usage
 
   #. Run command
 
-      Run ``cif2x`` command with the input parameter file and the crystal structure data as arguments. To generate input files for Quantum ESPRESSO, the target option ``-t QE`` should be specified. The option turns to ``-t VASP`` for VASP, and ``-t OpenMX`` for OpenMX.
+      Run ``cif2x`` command with the input parameter file and the crystal structure data as arguments. To generate input files for Quantum ESPRESSO, the target option ``-t QE`` should be specified. The option turns to ``-t VASP`` for VASP, ``-t OpenMX`` for OpenMX, and ``-t AkaiKKR`` for AkaiKKR.
 
       .. code-block:: bash
 

manual/develop/en/html/_sources/cif2x/command/index.rst.txt

@@ -35,7 +35,9 @@ DESCRIPTION:
 
     - ``VASP``: generates input files for VASP.
 
-    - ``OpenMX``: generates input files for OpenMX
+    - ``OpenMX``: generates input files for OpenMX.
+
+    - ``AkaiKKR``: generates input files for AkaiKKR.
 
   - ``input_yaml``
 

manual/develop/en/html/_sources/cif2x/filespec/index.rst.txt

@@ -269,3 +269,32 @@ content
 
     This parameter specifies the set of pseudo-atomic orbitals listed in Tables 1 and 2 of Section 10.6 of the OpenMX manual. It is one of ``quick``, ``standard``, or ``precise``. The default value is ``quick``.
 
+Parameters for AkaiKKR
+===============================
+
+The entries of ``optional`` section and ``content`` part of the ``tasks`` section specific to AkaiKKR are explained below.
+
+optional
+--------
+
+  ``workdir``
+
+    This parameter specifies the directory in which temporal files are stored. If it is not given, ``/tmp`` or the value of the environment variable ``TMPDIR`` is used.
+
+
+content
+--------
+
+The ``content`` part contains the input parameters of AkaiKKR.
+A blank is written to the input file for an unspecified parameter, to which the default value defined in AkaiKKR will be assumed.
+The parameter values listed below are replaced by the values obtained from the crystal structure data.
+
+- ``brvtyp``, except when it is set to ``aux`` (or a string that contains ``aux``).
+
+- lattice parameters, ``a``, ``c/a``, ``b/a``, ``alpha``, ``beta``, ``gamma``, ``r1``, ``r2``, ``r3``.
+
+- type information, ``ntyp``, ``type``, ``ncmp``, ``rmt``, ``field``, ``mxl``, ``anclr``, ``conc``.
+
+- element information, ``natm``, ``atmicx``, ``atmtyp``.
+
+For ``rmt`` and ``field``, the values specified in the input parameter file will be used only when they are lists having the same number of elements as ``ntyp``.

manual/develop/en/html/_sources/cif2x/tutorial/index.rst.txt

@@ -4,7 +4,7 @@ Tutorial
 ================================================================
 
 The procedure to use the input file generator ``cif2x`` for first-principles calculation software consists of preparing an input parameter file, crystal structure data, and pseudo-potential files, and running the program ``cif2x``.
-In the current version, the supported software includes Quantum ESPRESSO, VASP, and OpenMX.
+In the current version, the supported software includes Quantum ESPRESSO, VASP, OpenMX, and AkaiKKR.
 In this tutorial, we will explain the steps along a sample for Quantum ESPRESSO in ``docs/tutorial/cif2x``.
 
 

manual/develop/en/html/_static/alabaster.css

@@ -69,6 +69,11 @@ div.relations {
 }
 
 
+div.sphinxsidebar {
+    max-height: 100%;
+    overflow-y: auto;
+}
+
 div.sphinxsidebar a {
     color: #444;
     text-decoration: none;
@@ -155,6 +160,14 @@ div.sphinxsidebar input {
     font-size: 1em;
 }
 
+div.sphinxsidebar #searchbox input[type="text"] {
+    width: 160px;
+}
+
+div.sphinxsidebar .search > div {
+    display: table-cell;
+}
+
 div.sphinxsidebar hr {
     border: none;
     height: 1px;
@@ -638,15 +651,7 @@ a:hover tt, a:hover code {
     display: none!important;
 }
 
-/* Make nested-list/multi-paragraph items look better in Releases changelog
- * pages. Without this, docutils' magical list fuckery causes inconsistent
- * formatting between different release sub-lists.
- */
-div#changelog > div.section > ul > li > p:only-child {
-    margin-bottom: 0;
-}
-
-/* Hide fugly table cell borders in ..bibliography:: directive output */
+/* Hide ugly table cell borders in ..bibliography:: directive output */
 table.docutils.citation, table.docutils.citation td, table.docutils.citation th {
   border: none;
   /* Below needed in some edge cases; if not applied, bottom shadows appear */

manual/develop/en/html/_static/basic.css

@@ -4,7 +4,7 @@
  *
  * Sphinx stylesheet -- basic theme.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -222,7 +222,7 @@ table.modindextable td {
 /* -- general body styles --------------------------------------------------- */
 
 div.body {
-    min-width: 360px;
+    min-width: inherit;
     max-width: 800px;
 }
 

manual/develop/en/html/_static/doctools.js

@@ -4,7 +4,7 @@
  *
  * Base JavaScript utilities for all Sphinx HTML documentation.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */

manual/develop/en/html/_static/documentation_options.js

@@ -1,5 +1,5 @@
 const DOCUMENTATION_OPTIONS = {
-    VERSION: '1.0-dev',
+    VERSION: '1.0.1',
     LANGUAGE: 'en',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',

manual/develop/en/html/_static/language_data.js

@@ -5,15 +5,15 @@
  * This script contains the language-specific data used by searchtools.js,
  * namely the list of stopwords, stemmer, scorer and splitter.
  *
- * :copyright: Copyright 2007-2023 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2024 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
 
 var stopwords = ["a", "and", "are", "as", "at", "be", "but", "by", "for", "if", "in", "into", "is", "it", "near", "no", "not", "of", "on", "or", "such", "that", "the", "their", "then", "there", "these", "they", "this", "to", "was", "will", "with"];
 
 
-/* Non-minified version is copied as a separate JS file, is available */
+/* Non-minified version is copied as a separate JS file, if available */
 
 /**
  * Porter Stemmer