Commit 9ec2db53 authored by liang's avatar liang
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Merge branch 'Geomoltools' into 'master'

Geomoltools

See merge request !29
parents 2fc09e30 7d794e59
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Geomoltools
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.. sidebar:: Software Technical Information
This section describes the module Geomoltools.
Language
Fortran 95
Documentation Tool
Sphinx, ReStructuredText
Relevant Training Material
See usage examples in the ``tutorial`` directory.
Licence
GNU General Public License (GPL) version 2.
.. contents:: :local:
Purpose of Module
_________________
Geomoltools is a set of computer codes designed to manipulate molecules.
From simple changes of coordinates (Z-matrix to XYZ coordinates and *vice versa*)
to more complicated operations as the generation of different stacking
arrangements between molecules are quick and easy to perform.
Background Information
______________________
Geomoltools is a set of standalone codes to be employed independently
or taking part in the development of a more general project.
Installation
____________
The module does not need installation because is formed by independent pieces.
The dependency of each single code with common subroutines are managed in the
Makefile file, which leds an easy and straightforward compilation of the
desired codes.
Testing
_______
In the ``tutorial`` directory input/output files for each code are found
and constitute examples of test and usage.
Source Code
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The package, including all the files as well as technical help, can be found in the `E-CAM Gitlab`__ webpage.
.. __: https://gitlab.e-cam2020.eu/plesiat/geomoltools
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