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Commits · 3.5.1
ase
Browse files
May 24, 2011
Version 3.5.1
· 27f4792c
jensj
authored
May 24, 2011
View commits for tag 3.5.1
3.5.1
27f4792c
Get email from command line.
· 8d1f88c5
jensj
authored
May 24, 2011
8d1f88c5
Complain about bad print statements.
· 1c92fa38
jensj
authored
May 24, 2011
1c92fa38
Write a bit about our Python 3 strategy.
· 2c8502d3
jensj
authored
May 24, 2011
2c8502d3
Add prnt() helper function.
· 020f200a
jensj
authored
May 24, 2011
020f200a
May 23, 2011
fixed bug in dipole_changed
· 1ebc6b55
jkitchin
authored
May 23, 2011
1ebc6b55
May 21, 2011
get_number_of_iterations
· d996ea8e
dulak
authored
May 21, 2011
d996ea8e
May 19, 2011
fix self.convergence; don't increase itmax above self.itmax_step_default
· bee57f09
dulak
authored
May 19, 2011
bee57f09
May 17, 2011
Use integer division.
· 9258076f
jensj
authored
May 17, 2011
9258076f
Close ticket #80. Introduced a dummy MPI world object to simplify things.
· 84ba03b8
jensj
authored
May 17, 2011
84ba03b8
initial density is generated using FLEUR_SERIAL (new variable); introduced...
· 4b82e8a9
dulak
authored
May 17, 2011
4b82e8a9
Remove old-style raise and old deprecated set_magnetic_moments() method. Also...
· 207824d9
jensj
authored
May 17, 2011
207824d9
May 16, 2011
still shorter center method in ase.gui.images, following Jens Jørgens suggestion
· 5456bade
hanke
authored
May 16, 2011
5456bade
ase.gui.images.center : use more numpy power ...
· c9f7c450
hanke
authored
May 16, 2011
c9f7c450
Fix FixCartesian.copy() method. Thanks to Lasse Vilhelmsen.
· 0c8c1b1e
jensj
authored
May 16, 2011
0c8c1b1e
Write pickled constraints separately instead of together with pbc, numbers,...
· 2dd89417
jensj
authored
May 16, 2011
2dd89417
Python 2.7 has io module - rename to prevent weird problems.
· fdd66ebf
jensj
authored
May 16, 2011
fdd66ebf
May 13, 2011
Get thermochemistry in TOC.
· b643f17e
anpet
authored
May 13, 2011
b643f17e
Small typos in docstrings.
· 3246b34e
anpet
authored
May 13, 2011
3246b34e
ase.gui: function to center a system in its unit cell, invoke by typing...
· 07b4c912
hanke
authored
May 13, 2011
07b4c912
Avoid warning: Casting complex values to real discards the imaginary part.
· 07138662
jensj
authored
May 13, 2011
07138662
Python 2.8 has io module, so we have to rename this one.
· f494a93f
jensj
authored
May 13, 2011
f494a93f
Explicitely discard the imaginary part.
· f2d08977
jensj
authored
May 13, 2011
f2d08977
May 12, 2011
The NPT dynamics object now stores its own state in the trajectory, if
· 7d69c643
schiotz
authored
May 12, 2011
7d69c643
May 11, 2011
two small fixes, contributed by Franz Knuth
· ec70f2de
hanke
authored
May 11, 2011
ec70f2de
ase.calculators.lammps: Fix triclinic conversion
· ba0691bd
slabanja
authored
May 11, 2011
ba0691bd
ase.calculators.lammps: fix for python version < 2.7
· 8fc857af
slabanja
authored
May 11, 2011
8fc857af
May 10, 2011
apply Lasse Vilhelmsens patch fixing adjust_positions of the FixCartesian constraint
· 4dec9aa2
askhl
authored
May 10, 2011
4dec9aa2
Fix reading of GPAW text file without any atoms.
· c0037993
jensj
authored
May 10, 2011
c0037993
frequency dependent dielectric matrix flag added
· 7b015b6c
getri
authored
May 10, 2011
7b015b6c
Add pep8.py tool
· 8181770b
jensj
authored
May 10, 2011
8181770b
Remove epydoc warning:
· 0b9ecb87
jensj
authored
May 10, 2011
0b9ecb87
May 09, 2011
ase.calculators.lammps: Set no_data_file to default False
· 0438ac3e
slabanja
authored
May 09, 2011
0438ac3e
ase.calculators.lammps: fixin with the prism-class wrt rounding and stuff..
· 8da52d19
slabanja
authored
May 09, 2011
8da52d19
ase.calculators.lammps: workaround, fixes, mending, polishing
· 915a7c5b
slabanja
authored
May 09, 2011
915a7c5b
ase.calculators.lammps: defaults to not leave any files (still uses temporary trj-files though)
· 4c210475
slabanja
authored
May 09, 2011
4c210475
ase.calculators.lammps: Some code rearrangement
· 95668f0d
slabanja
authored
May 09, 2011
95668f0d
May 06, 2011
small bugfix in ase.gui.execute
· 1ec1de82
hanke
authored
May 06, 2011
1ec1de82
fixed small mistake in the example of usage
· 80a48f5c
jesswe
authored
May 06, 2011
80a48f5c
May 04, 2011
Check in Torsten Kerber's new version.
· 9fdeae9f
jensj
authored
May 04, 2011
9fdeae9f
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