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Commits · 3.9.0
ase
Browse files
May 28, 2015
Merge from trunk
· 4d5720ab
jensj
authored
May 28, 2015
View commits for tag 3.9.0
3.9.0
4d5720ab
May 27, 2015
Update release notes, fix mx2() function and add CP2K docs
· cd889f91
jensj
authored
May 27, 2015
cd889f91
Python 3
· 41e0e7ba
jensj
authored
May 27, 2015
41e0e7ba
pep8
· 09f7b616
miwalter
authored
May 27, 2015
09f7b616
Warn for missing angles
· 81ee5331
miwalter
authored
May 27, 2015
81ee5331
correct name
· a1447140
miwalter
authored
May 27, 2015
a1447140
Write molid
· 7d9b0f7a
miwalter
authored
May 27, 2015
7d9b0f7a
Version 3.9.0
· 863e958d
jensj
authored
May 27, 2015
863e958d
Write charges and better _in file.
· c0f479b4
miwalter
authored
May 27, 2015
c0f479b4
Revert commit 4455
· 97bdf08d
oschuett
authored
May 27, 2015
97bdf08d
May 26, 2015
Run tests only when CP2K is available
· e5924155
oschuett
authored
May 26, 2015
e5924155
Insert matching destructor
· 8e8d131b
jensj
authored
May 26, 2015
8e8d131b
Remove debug print
· a6cc173b
jensj
authored
May 26, 2015
a6cc173b
set magnetic moments for further calculations
· 27394abb
miwalter
authored
May 26, 2015
27394abb
Merge mic-branch to trunk.
· e0121ff1
jensj
authored
May 26, 2015
e0121ff1
Merge from trunk
· 19fa563a
jensj
authored
May 26, 2015
19fa563a
May 22, 2015
Add singlepoint calculator to atoms in trajectory so that we can plot energy graphs
· a89ea9e3
jkitchin
authored
May 22, 2015
a89ea9e3
Bug fix related to improper conversion of forces from atomic units to eV/Ang
· a71de40f
gjenness
authored
May 22, 2015
a71de40f
PEP8 error fixing
· 9b0a7828
gjenness
authored
May 22, 2015
9b0a7828
Additional basis set input support as recommended by Ondrej Marsalek, with relevant test case
· 351cf958
gjenness
authored
May 22, 2015
351cf958
fixed MIC
· ab9ea426
ehermes
authored
May 22, 2015
ab9ea426
Fix small buglet - thanks Peter!
· d9f360eb
jensj
authored
May 22, 2015
d9f360eb
Update release notes
· 9ea75198
jensj
authored
May 22, 2015
9ea75198
Use '-c ++' for all columns
· e938d040
jensj
authored
May 22, 2015
e938d040
CP2K: Fix PEP8 warnings
· f4a823fe
oschuett
authored
May 22, 2015
f4a823fe
More robust cif reading
· ab12d902
jensj
authored
May 22, 2015
ab12d902
Merge cp2k branch
· 1b83c4bc
jensj
authored
May 22, 2015
1b83c4bc
Merge from trunk
· f8d06f22
jensj
authored
May 22, 2015
f8d06f22
Merge from trunk
· 2f0fbbde
jensj
authored
May 22, 2015
2f0fbbde
Allow quotes within words
· b0990f96
jensj
authored
May 22, 2015
b0990f96
in ase.ga fixed particle_mutations.py and made default to use all atoms in...
· f6aededa
stly
authored
May 22, 2015
f6aededa
Fix for syntactically incorrect CIF files from Andrius Merkys
· c74e0a81
jensj
authored
May 22, 2015
c74e0a81
Disable for now
· d046c606
jensj
authored
May 22, 2015
d046c606
Take password from cmd-line
· 2b7db503
jensj
authored
May 22, 2015
2b7db503
May 21, 2015
Fixed NEB change
· 8430794b
ehermes
authored
May 21, 2015
8430794b
moved ase.atoms.Atoms._mic to ase.utils.geometry.find_mic, updated mic...
· 56f28e19
ehermes
authored
May 21, 2015
56f28e19
updated Danish, British and Spanish translations
· 51254154
askhl
authored
May 21, 2015
51254154
Fix handling of oxygen
· 9e34008a
jensj
authored
May 21, 2015
9e34008a
CP2K: tiny change to trigger buildbot
· e86da7e2
oschuett
authored
May 21, 2015
e86da7e2
Merge from mic branch
· cd808733
jensj
authored
May 21, 2015
cd808733
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