GitHub - pecchia/skpar

This branch is 3 commits behind dftbplus/skpar:main.

Name	Name	Last commit message	Last commit date
Latest commit Stanislav Markov Fixed tests with call to python, which may happen to be python2 witho… Dec 10, 2018 8d6ac60 · Dec 10, 2018 History 306 Commits
bin	bin	Fixed parser of dftbutils to produce help if no commands or options s…	Sep 14, 2018
docs	docs	Update install.rst	Sep 15, 2017
examples	examples	removed irrelevant "taggedimport" key in "config" part of the input a…	Nov 6, 2018
skpar	skpar	Fixed tests with call to python, which may happen to be python2 witho…	Dec 10, 2018
test	test	Fixed tests with call to python, which may happen to be python2 witho…	Dec 10, 2018
.gitignore	.gitignore	Merged repfit into develop	Apr 23, 2018
INSTALL.txt	INSTALL.txt	Renamed files from skopt* to skpar* and all mentions of skopt inside …	Sep 14, 2017
LICENSE.txt	LICENSE.txt	Renamed files from skopt* to skpar* and all mentions of skopt inside …	Sep 14, 2017
MANIFEST.in	MANIFEST.in	Bumpted version to 0.2.0, fixed manifest and docs	Sep 1, 2017
README.txt	README.txt	Renamed files from skopt* to skpar* and all mentions of skopt inside …	Sep 14, 2017
aradi.notes.txt	aradi.notes.txt	Updated progress on feedback	Sep 26, 2018
contributors.txt	contributors.txt	Added requirements.txt to enable pip install, and tested in virtenv; …	Sep 4, 2017
setup.cfg	setup.cfg	Updated url in setup.py to point to GitHub; SKPAR now succeeds SKOPT	Sep 15, 2017
setup.py	setup.py	Scipy dependency stated (repfit needs that)	Mar 8, 2018

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SKPAR is a software tool intended to automate the optimisation of 
parameters for the Density Functional Tight Binding (DFTB) theory
as implemented in dftb+ (BCCMS Bremen), lodestar (The University 
of Hong Kong) and other computer codes. SKPAR was formerly SKOPT.

Documentation: http://skpar.readthedocs.io

SKPAR is under MIT licence.