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elements
316f62b3
·
First draft of the chemical elements to be used for ease of use in atomic orbital codes
·
Nov 27, 2008
dacapo
ab2827a0
·
Current version does not work with '-O' option. We should update to version 1.0.7
·
Jan 08, 2009
usertags
99b43de9
·
modifications to allow user-defined object tags on an atom object that are...
·
Dec 18, 2009
clusteratom
c213cec7
·
Remove unused ClusterAtom
·
Jun 14, 2011
eos
6796294b
·
Move EOS stuff from cmdline branch to eos branch
·
Oct 17, 2011
cmdline
61ab0ba7
·
Ignore blank lines containing whitespace.
·
Oct 17, 2011
ase_molecule_test
2045f467
·
allow dacapo create output files with special characters in names
·
Dec 13, 2011
vasp
d0e027d8
·
FIX: read CONTCAR if the species list was truncated
·
May 30, 2013
ga
72dbe92b
·
ga: Introduced various sanity checks and improved the documentation.
·
Apr 14, 2014
thermodynamics
5a60edb8
·
Added md and free_energy scripts
·
Aug 06, 2014
d3
51b84a26
·
Merged trunk
·
Aug 22, 2014
trajectory
9af85cd9
·
First rough sketch
·
Feb 03, 2015
idpp
565cc933
·
Version 0.1 ...
·
Feb 05, 2015
embedding
d1c3676b
·
changed readme to include location of associated gpaw branch
·
Jun 12, 2015
webpage
f475313e
·
Fix broken links
·
Feb 26, 2016
vasp-enh
90e08600
·
ENH: replace the `xc` arg in Vasp by `gga` which is the used to write the input
·
Apr 19, 2016
ase/ase!165
master
default
7b961aa2
·
Merge branch 'master' into 'master'
·
Sep 08, 2016
fix-duplicate-inertia
9457347e
·
MAINT: replaced obsolete rotationalinertia with get_moments_of_inertia
·
Sep 08, 2016
ase/ase!262
read-vasp-hessian
1a53ec2c
·
trimmed down the OUTCAR
·
Sep 10, 2016
ase/ase!259