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Commits · 3.8.1
ase
Browse files
Nov 22, 2013
Release 3.8.1: adresses 3429, 3437 and 3438
· 244e01d4
dulak
authored
Nov 22, 2013
View commits for tag 3.8.1
3.8.1
244e01d4
Future release 3.8.1
· 6e9870ab
dulak
authored
Nov 22, 2013
6e9870ab
Oct 22, 2013
Version 3.8.0
· 01fd3568
jensj
authored
Oct 22, 2013
View commits for tag 3.8.0
3.8.0
01fd3568
Update release notes
· 96defc7b
jensj
authored
Oct 22, 2013
96defc7b
Fix reST for Exciting docs.
· 9923630f
jensj
authored
Oct 22, 2013
9923630f
ag renamed to ase-gui
· ebd3ed64
jensj
authored
Oct 22, 2013
ebd3ed64
Oct 21, 2013
Update list of contributors
· bc7ac0c9
jensj
authored
Oct 21, 2013
bc7ac0c9
Skip tests that depend on lxml library
· bd5cff8c
jensj
authored
Oct 21, 2013
bd5cff8c
Delay reading of and fix test.
· df157690
jensj
authored
Oct 21, 2013
df157690
Reverting last commit that was made by a mistake ...
· 85303b59
jensj
authored
Oct 21, 2013
85303b59
Use ElementTree
· 851069a1
jensj
authored
Oct 21, 2013
851069a1
Exciting update from Hong Li
· 0818ff4f
jensj
authored
Oct 21, 2013
0818ff4f
Bug fix from Glen Jenness
· f09e0147
jensj
authored
Oct 21, 2013
f09e0147
Oct 18, 2013
Fix parallel calculations
· e9239525
jensj
authored
Oct 18, 2013
e9239525
Fatser XYZ reading. Thanks to Frank Uhlig
· 13e9e183
jensj
authored
Oct 18, 2013
13e9e183
Use new ase-run command.
· 4aba8162
jensj
authored
Oct 18, 2013
4aba8162
Updated Gaussian interface and test
· b76906f9
jensj
authored
Oct 18, 2013
b76906f9
Oct 17, 2013
Fix for old-style calculators
· 9d08d375
jensj
authored
Oct 17, 2013
9d08d375
lammps doc from Paul White
· d4377560
dulak
authored
Oct 17, 2013
d4377560
test writing traj in jacapo and vasp (old style interface calculators)
· bba18d6a
dulak
authored
Oct 17, 2013
bba18d6a
correct ELK k-points
· b197e00f
dulak
authored
Oct 17, 2013
b197e00f
Use alpha=70.0 like BFGS and some pep8 celaning.
· a2bf5a9e
jensj
authored
Oct 17, 2013
a2bf5a9e
Fix reading of VASP files
· f5a7a552
jensj
authored
Oct 17, 2013
f5a7a552
Oct 16, 2013
restore bat files
· 67bd9842
dulak
authored
Oct 16, 2013
67bd9842
raise NotImplementedError when no stress in OUTCAR instead of returning None;...
· 0cad75ef
dulak
authored
Oct 16, 2013
0cad75ef
Make things work in parallel
· cd1ee154
jensj
authored
Oct 16, 2013
cd1ee154
Oct 11, 2013
Use 32 bit ints everywhere
· 2a1e8a06
jensj
authored
Oct 11, 2013
2a1e8a06
Fix --explain
· 98514862
jensj
authored
Oct 11, 2013
98514862
Oct 09, 2013
Numpy 1.5 compatibility
· a1a06925
jensj
authored
Oct 09, 2013
a1a06925
Oct 08, 2013
Implement stress tensor for Lennard-Jones potential
· 499cb932
jensj
authored
Oct 08, 2013
499cb932
Oct 07, 2013
Updated xdat2traj for compatibility with VASP 5.3.
· ff58c74b
bjork
authored
Oct 07, 2013
ff58c74b
Oct 02, 2013
Add 'failed' keyword
· eaa4ed9f
jensj
authored
Oct 02, 2013
eaa4ed9f
Add np to modify namespace
· fb7eab0b
jensj
authored
Oct 02, 2013
fb7eab0b
Deprecate old ase.structure.bulk() function
· 5fe67b76
jensj
authored
Oct 02, 2013
5fe67b76
Allow keys not in defaults
· 707a5ef6
jensj
authored
Oct 02, 2013
707a5ef6
Oct 01, 2013
Use 32 bit ints
· bf1bccdc
jensj
authored
Oct 01, 2013
bf1bccdc
Add again later when the dust has settled
· 47f29058
jensj
authored
Oct 01, 2013
47f29058
Sep 30, 2013
Python 2.6 compatibility
· 2fea4556
jensj
authored
Sep 30, 2013
2fea4556
An earlier test was also using x.json
· 767218e1
jensj
authored
Sep 30, 2013
767218e1
Let's see if .cmr works for cmr-files.
· d0cd738b
jensj
authored
Sep 30, 2013
d0cd738b
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