This repository will (hopefully someday) contain various bash scripts to aid the use of the quantum chemistry software package Turbomole.
This is still a work in progress and currently only contains a script to create a sumbit script for a batch queueing system.
Please understand, that this project is primarily for me to help my everyday work. I am happy to hear about suggestions and bugs. I am fairly certain, that it will be a work in progress for quite some time and might be therefore in constant flux. This 'software' comes with absolutely no warrenty. None. Nada. If you decide to use any of the scripts, it is entirely your resonsibility.
If you want to use the scripts, clone this repository.
The files in it are not self-contained.
They each need access to the resources directory.
The scripts can be configured with the help of tm.tools.rc;
more advisable, however, is to copy this file onto .tm.toolsrc
and modify this file instead.
To make the files accessible globally, the directory where they have been stored
must be in the PATH variable.
Alternatively, you can create softlinks to those files in a directory,
which is already recognised by PATH, e.g. ~/bin in my case.
This reposity comes with the following scripts (and files):
tm.submit.shThis tool parses and then submits a Gaussian 16 inputfile to a queueing system.
All of the scripts come with a -h switch to give a summary of the available options.
tools-for-tm.bash - a collection of scripts for turbomole
Copyright (C) 2019 Martin C Schwarzer
This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
See LICENSE to see the full text.
You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.
Martin (0.0.3, 2019-09-13)