Metadata-Version: 2.1
Name: ase2sprkkr
Version: 1.0.0
Summary: ASE (atomic simulation environment) interface to SPRKKR
Home-page: https://github.com/pypa/sampleproject
Author: Matyáš Novák & Jano Minár
Author-email: ase2kkr@ntc.zcu.cz
License: UNKNOWN
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENCE

Introduction
============

This package is the Python interface for SPR-KKR package for electronic structure computation,
build upon Atomic Simulation Environment (ASE) framework.

See
 - https://software.pan-data.eu/software/111/spr-kkr - for the documentation of the SPR-KKR and
 - https://wiki.fysik.dtu.dk/ase/ - for the documentation of the ASE
 - https://ase2sprkkr.github.io/ase2sprkkr/ - the online version of the documentation
 - https://github.com/ase2sprkkr/ase2sprkkr/ - GitHub repository of the package
 - https://www.ebert.cup.uni-muenchen.de/index.php/en/repository/func-download/251/chk,b2f3ab5f57c7629207b121be0d31a38d/no_html,1/lang,en-gb/ - SPR-KKR manual

Installation of the package
===========================

Requirements
------------
- Python >= 3.7
- SPRKKR (not checked by the installer)
- Python packages: ase, mendeleev, spglib, pyparsing

Optionals, to obtain and install the package and its python package requirements
- Git (to obtain the sources)
- Pip or Conda (to install the package)

Obtaining the package
---------------------

The simplest way to install the package is using either pip
```Bash
pip install ase2sprkkr
```
or conda
```Bash
conda install -c ase2sprkkr ase2sprkkr
```

You can also use git to obtain the package:
```Bash
git clone https://github.com/ase2sprkkr/ase2sprkkr.git
git checkout origin/release
```

The first line fetches the code of the package. The second one
checks out the recommended production version of the code.

If you want to obtain the current version of the (earlier-downloaded)
code, run
```Bash
git fetch
git checkout origin/release
```

Using the package
-----------------
You can either just add the src directory to your PYTHONPATH, or you
can build and install the package, as it is described below.


Installation of the package
---------------------------
To install the package, you have to build the "wheel package" from
the sources and install it

### Building the wheel (installation) package

If you do not have the wheel package built, you can do it
with the following steps.

```Bash
python3 -m pip install --upgrade build
python3 -m build
```
The first line installs the tool to build the package
(it is possible that you have it already installed).
The second one builds the package.

### Installing the package

To install the package (either system-wide or in an active
virtual environment), you can run
```Bash
pip install `ls ./dist/ase2sprkkr-*.whl | sort | tail -n 1`
```
Note, that in some systems, the pip utility for python3 is called
pip3. If it is not installed, you can install it using the system
package manager, e.g. in Debian/Ubuntu
```Bash
apt install pip3
```
or
```Bash
zypper install pip
```
in OpenSUSE

One step install
-------------------

To do all the stuff (after cloning the GIT repository) in one step,
you can run
```Bash
make
```

To clean up the source directory after installing the package,
you can run
```Bash
make clean
```

To regenerate the source code documentation, you can run
```Bash
make docs
```
Sphinx and python package md2html are needed for it.

Further documentation
---------------------
Run
```
open docs/index.html
```
to open further documentation in the browser.

How to contribute or report bug
-------------------------------
Please feel free to make a pullrequest or post an issue at:
https://github.com/ase2sprkkr/ase2sprkkr


