Tinker Parser

NOMAD Laboratory CoE parser for TINKER

Version 0.0.1

This is the parser for Tinker in TINKER. The official version lives at:

git@gitlab.mpcdf.mpg.de:nomad-lab/parser-tinker.git

You can browse it at:

https://gitlab.rzg.mpg.de/nomad-lab/parser-tinker

It relies on having the nomad-meta-info and the python-common repositories one level higher. The simplest way to have this is to check out nomad-lab-base recursively:

git clone --recursive git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-lab-base.git

This parser will be in the directory parsers/tinker of this repository.

Running and Testing the Parser

Requirements

The required python packages can be installed with (see python-common):

pip install -r nomad-lab-base/python-common/requirements.txt

Usage

Tinker MD log output files can be parsed with:

python TINKERParser.py [path/toFile]

Test Files

Example log output files of Tinker can be found in the directory test/examples. More details about the calculations and files are explained in README file of test/examples.