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Commits · 3.9.1
ase
Browse files
Jul 21, 2015
Merge from trunk
· 6b4039a8
jensj
authored
Jul 21, 2015
View commits for tag 3.9.1
3.9.1
6b4039a8
Update release notes for 3.9.1
· 0758f476
jensj
authored
Jul 21, 2015
0758f476
typo
· 5b717b52
jensj
authored
Jul 21, 2015
5b717b52
Remove our copy of pep8.py. Add script used for checking code-style on every...
· 688bd5ea
jensj
authored
Jul 21, 2015
688bd5ea
Update bash-completion
· ff507f05
jensj
authored
Jul 21, 2015
ff507f05
Jul 20, 2015
CP2K: Allow to disable input generation by setting keywords to None
· d5471b72
oschuett
authored
Jul 20, 2015
d5471b72
Make sure constraints play well with momenta
· 862de9d3
jensj
authored
Jul 20, 2015
862de9d3
Jul 17, 2015
FIX: initialization from trajectory files of
· 907ac1f0
rowue
authored
Jul 17, 2015
907ac1f0
Jul 16, 2015
use 'x not in y' rather than 'not x in y'
· 202266bc
askhl
authored
Jul 16, 2015
202266bc
add Octopus calculator. Some parts written by Carlos de Armas.
· e42cb30c
askhl
authored
Jul 16, 2015
e42cb30c
add module to check an object for compliance with the ASE calculator methods.
· 3b4b2ffb
askhl
authored
Jul 16, 2015
3b4b2ffb
Catch missing exception in .res reader
· 63d1ece5
kermode
authored
Jul 16, 2015
63d1ece5
Jul 15, 2015
updated Danish, Spanish and British translation.
· 6cb2b36a
askhl
authored
Jul 15, 2015
6cb2b36a
add info on periodicity to 'quick info'
· af0c6239
askhl
authored
Jul 15, 2015
af0c6239
CP2K: Improve test of libxc
· f142c45f
oschuett
authored
Jul 15, 2015
f142c45f
Jul 14, 2015
Forgotten debug stuff
· eb158490
miwalter
authored
Jul 14, 2015
eb158490
Correct calculation of framing SingleCalculatorNEB images. More extensive test
· 0c3f82c2
miwalter
authored
Jul 14, 2015
0c3f82c2
Jul 10, 2015
For debian packaging reasons, add Keywords field to ase-gui desktop file. ...
· 85ab5d20
askhl
authored
Jul 10, 2015
85ab5d20
for debian packaging reasons, include ASE icon in xpm format for use with...
· b56e4e99
askhl
authored
Jul 10, 2015
b56e4e99
Documentation: Added Atomistica to the list of codes supporting ASE.
· a161fc38
pastewka
authored
Jul 10, 2015
a161fc38
Switched to keep_open=True as default. Closing and opening files can have...
· fe6d6ff5
pastewka
authored
Jul 10, 2015
fe6d6ff5
CP2K: Add support for libxc
· b2237dbe
oschuett
authored
Jul 10, 2015
b2237dbe
Jul 06, 2015
remove debug print
· 9fa0e4c5
kermode
authored
Jul 06, 2015
9fa0e4c5
support variable length frames in ase.io.extxyz.read_xyz(). New tests added
· 6a736f70
kermode
authored
Jul 06, 2015
6a736f70
Bug fix to extxyz writer for shape (N, 1) entries in atoms.arrays
· 58bac5a1
kermode
authored
Jul 06, 2015
58bac5a1
Jul 03, 2015
Change indents to try to fix PEP8 warnings in ase/io/vasp.py
· 8fb5b6e7
ehermes
authored
Jul 03, 2015
8fb5b6e7
Fix read_vasp_xml to parse unit cell changes along trajectory
· c5f3e3a5
ehermes
authored
Jul 03, 2015
c5f3e3a5
Add stress parsing to read_vasp_xml
· bca14177
ehermes
authored
Jul 03, 2015
bca14177
Improve quality of read_vasp_xml routine
· fa1f6d9c
ehermes
authored
Jul 03, 2015
fa1f6d9c
Support big endian machines
· 10a1f1bb
jensj
authored
Jul 03, 2015
10a1f1bb
Jul 02, 2015
Move densityfit and nodensityfit from route_keys to route_self_keys
· 28921051
ehermes
authored
Jul 02, 2015
28921051
Switch from ElementTree.parse to ElementTree.iterparse so that incomplete...
· 1154eabf
ehermes
authored
Jul 02, 2015
1154eabf
Fix PEP-8 violations
· 68eba794
ehermes
authored
Jul 02, 2015
68eba794
Add parser for vasprun.xml
· 68a2d4b0
ehermes
authored
Jul 02, 2015
68a2d4b0
updates Danish, Spanish and British translation
· 989b6ff5
askhl
authored
Jul 02, 2015
989b6ff5
python3 compatibility
· 241fc7c1
askhl
authored
Jul 02, 2015
241fc7c1
Fixed a problem where, when reading data blocks for ATOMS-type xsf files, the...
· 54bc9bf2
askhl
authored
Jul 02, 2015
54bc9bf2
Jul 01, 2015
CP2K: Fix Python 3 incompatibility
· 74c95a4b
oschuett
authored
Jul 01, 2015
74c95a4b
CP2K: Ensure that cp2k_shell is passed as command
· e4cf3954
oschuett
authored
Jul 01, 2015
e4cf3954
CP2K: Allow for usage over ssh
· f4316981
oschuett
authored
Jul 01, 2015
f4316981
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