semvec/pypi-packages huggingface dataset:
pytoolib 0.9
Tool box for python
Keywords: python

Pytool Package
==============

`pytool` is a collection of often used helper methods and classes that make
life easier or fill in gaps in the Python Standard Library.

Pytool is compatible with Python 2 (tested against 2.7) or Python 3.3 and
higher. *Compatibility added August 4, 2015.*

*Note*: Python 2 is now `End of Life <https://www.python.org/doc/sunset-python-2/>`_
and support in Pytool is deprecated and will be removed in Pytool 4.x.

Pytool's source is hosted on Github: `<https://github.com/shakefu/pytool>`_

Any comments, issues or requests should be submitted via Github:
`<https://github.com/shakefu/pytool/issues>`_

.. image:: https://travis-ci.com/shakefu/pytool.svg?branch=master
   :target: https://travis-ci.com/shakefu/pytool

.. image:: https://coveralls.io/repos/shakefu/pytool/badge.svg?branch=master&service=github
  :target: https://coveralls.io/github/shakefu/pytool?branch=master


Documentation
-------------

Read the `complete documentation <https://pytool.readthedocs.org/en/latest/>`_
on `Read the Docs <https://readthedocs.org>`_!

Installation
""""""""""""

Pytool is available on PyPI for your installation ease.

.. code-block:: bash

   $ pip install pytool

Usage
=====

Pytool is a collection of common and useful functions designed to help your
code be easier to read, write and maintain. The API is well documented with
examples of how they might be used.

See the `complete documentation <https://pytool.readthedocs.org/en/latest/>`_
on Read The Docs for more information.

Contributors
============

* `shakefu <https://github.com/shakefu>`_ (creator, maintainer)
* `dshen109 <https://github.com/dshen109>`_ (contributor)
* `abendig <https://github.com/abendig>`_
auger-oca 2.0.0
An Auger tool based on the one-center approximatio to be used with OpenMolcas
Requires Python: >=3.7

This is the readme file for auger-OCA

Contact person: Bruno Tenorio
b.nunes.bruno@gmail.com

Use
```
pip install auger-oca
```
to install the auger-oca packages.
 `OCA` stands for One-Center Approximation. It is a simple way to get Auger intensities bypassing the
 calculation of continuum wave function.
 
 Auger-OCA is a collection of python scripts (programs) to post-process a collection
 of 2-el reduced transition density matrices (also called Auger densities) generated 
 by the `RASSI` module of OpenMolcas. It also requires the `$Project.rassi.h5` file in the background.

 The keyword `TDYS` must be used together with `DYSON` in your `RASSI` input calculation (see example below
 for C 1s edge).

```
&RASSI
 Nrof JobIphs =  5 all
 CIprint
 Ejob
 TDYS
 1
 C 1s
 Dyson
```

Check `auger_examples/` folder for complete examples.

It simply runs as:

 for RAES (resonant Auger):
```
 python3 $MOLCAS/Tools/AugerOca/auger_main.py -d $WorkDir --raes --spec &
```
 If non-resonant Auger (AES) of singlet final states:
```
 python3 $MOLCAS/Tools/AugerOca/auger_main.py -d $WorkDir --aes --s --spec &
```
 If non-resonant Auger (AES) of triplet final states:
```
 python3 $MOLCAS/Tools/AugerOca/auger_main.py -d $WorkDir --aes --t --spec &
```

++ See also
```
 python3 $MOLCAS/Tools/AugerOca/auger_main.py -h
```
 for more info and usage. 

+Important:

- `auger_main.py` reads a file `$project.rassi.h5` in the background. You must execute `auger_main.py`
 from any directory where you have your `$project.rassi.h5` file (either `$CurrDir` or `$WorkDir` work).
- `auger_main.py` will create a directory `auger_outputs/` containing a collection of
 `[Auger_OCA.r2TM_XXX_YYY_ZZZ.out,...]` files. The binding energy and Auger intensities (plus other info)
 are writen on each of these files.
- `--spec` is optional. One can also use a bash script (`oca.spectrum.sh` on `auger_test` folder) to collect the Auger {energy,intensity}
 from those `[Auger_OCA.r2TM_XXX_YYY_ZZZ.out,...]` files -> in a file `spectrum.out`.
- Again, don't forget to install the Auger OCA packages with `pip install auger-oca`