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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
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
py3k
e551c6c5
·
Merge from trunk
·
Feb 03, 2015
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
castep
1f5e1044
·
Merge from trunk
·
Sep 04, 2015
multiprocessNEB
730473cc
·
Fix docstring.
·
Jun 09, 2016
thermochemistry-tests
e52c10ce
·
Added HinderedThermo test, cleaned docs.
·
Feb 25, 2020
ase/ase!1740
label_directory
fe3b4232
·
Create directories in Calculator.calculate.
·
Apr 15, 2020
ase/ase!1834
flake8_atoms_py
4c217882
·
More flake8 fixes for atoms out.
·
May 25, 2021
ase/ase!2424
cluster-docstrings
0890f4ff
·
Typo: sphere -> shape.
·
Feb 15, 2022
ase/ase!2644
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