Merge pull request #2 from issp-center-dev/getcif

introduce getcif
issp-center-dev · Sep 10, 2024 · 964dfce · 964dfce
2 parents 5d185c9 + b95f009
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diff --git a/.gitignore b/.gitignore
@@ -167,3 +167,6 @@ cython_debug/
 
 # VASP files
 *POTCAR*
+
+# API keys
+*.key
diff --git a/README.md b/README.md
@@ -6,6 +6,9 @@ Therefore, the development of tools and environments for the rapid generation of
 
 Cif2x is a tool to generate input files for first-principles calculation software. It takes crystal structure data in CIF format and input parameters as a template, and constructs the parts that vary depending on the type of material and conditions. 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), [OpenMX](http://www.openmx-square.org), and [AkaiKKR](http://kkr.issp.u-tokyo.ac.jp).
 
+getcif is a tool to retrieve crystallographic information and other properties of materials from databases. The latest version of getcif provides access to Materials Project database. Users can search database and obtain information by specifying symmetry, composition, or physical properties of materials.
+
+
 ## Target applications
 
 Quantum ESPRESSO, VASP, OpenMX, and AkaiKKR.
@@ -14,6 +17,8 @@ Quantum ESPRESSO, VASP, OpenMX, and AkaiKKR.
 
 Python3 with pymatgen, qe-tools, AkaiKKRPythonUtil, and other library packages.
 
+getcif requires mp-api, pymatgen, and other library packages.
+
 ## Install
 
 - From source

diff --git a/docs/en/source/_static/.placeholder b/docs/en/source/_static/.placeholder
diff --git a/docs/en/source/cif2x/basic-usage.rst b/docs/en/source/cif2x/basic-usage.rst
@@ -16,6 +16,11 @@ Installation and basic usage
   - OpenBabel module (optional)
   - AkaiKKRPythonUtil module
 
+  For A tool to retrieve crystallographic data from databases ``getcif``, the additional library is required:
+
+  - mp-api module
+
+
 **Official pages**
 
   - `GitHub repository <https://github.com/issp-center-dev/cif2x>`_
@@ -37,7 +42,7 @@ Installation and basic usage
      $ cd ./cif2x
      $ python3 -m pip install .
 
-  The executable file ``cif2x`` will be installed.
+  The executable files ``cif2x`` and ``getcif`` 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:
@@ -86,6 +91,9 @@ Installation and basic usage
      |       |   |-- read_input.py
      |       |   |-- run_cif2kkr.py
      |       |-- utils.py
+     |   |-- getcif/
+     |       |-- __init__.py
+     |       |-- main.py
      |-- sample/
 
 

diff --git a/docs/en/source/cif2x/index.rst b/docs/en/source/cif2x/index.rst
@@ -13,3 +13,4 @@ Input file generator for first-principles calculations (cif2x)
    command/index
    filespec/index
    appendix/index
+   ../getcif/index
diff --git a/docs/en/source/conf.py b/docs/en/source/conf.py
@@ -26,9 +26,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = '1.0'
+version = '1.1'
 # The full version, including alpha/beta/rc tags
-release = '1.0.1'
+release = '1.1.0'
 
 
 # -- General configuration ---------------------------------------------------

diff --git a/docs/en/source/getcif/about/index.rst b/docs/en/source/getcif/about/index.rst
@@ -0,0 +1,5 @@
+****************************************************************
+Introduction
+****************************************************************
+
+``getcif`` is a tool to retrieve crystallographic information and other properties of materials from databases. The latest version of getcif provides access to Materials Project database. Users can search database and obtain information by specifying symmetry, composition, or physical properties of materials.