pekkosk hotbit issues - Githubissues

pekkosk / hotbit

ASE density-functional tight-binding calculator

GNU General Public License v2.0

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issues

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edit minor things

#33 mbagheri20 closed 3 weeks ago
0
a possible bug in hb2skf.py

#32 GengSS opened 2 years ago
2
Cannot Install HotBit

#31 rmw83 opened 3 years ago
0
Error when using functionals from libxc

#30 hsulab opened 3 years ago
4
libxc interface for KSAllElectron

#29 martin-stoehr closed 4 years ago
0
User guide not in good detail

#28 pygdmn opened 4 years ago
3
Segmentation fault at line 194 in tests/mulliken.py

#27 rwexler opened 4 years ago
1
linear_response.py FAILED! -> 'pylab' has no attribute 'poly_between'

#26 rwexler opened 4 years ago
0
Plenty of Warnings during the test

#25 hsulab closed 4 years ago
2
Adding polarization to certain elements

#24 sh-pan opened 5 years ago
1
How to reproduce Hubbard parameters

#23 junoshiki closed 5 years ago
2
ASE interface having trouble reading in `.par` files

#22 nateharms opened 6 years ago
1
Fixed check for None in get_band_energies.

#21 danielguterding closed 6 years ago
1
Repulsion Fitting in hotbit

#20 sh-pan opened 6 years ago
18
Free atom on-site energies for Au

#19 Anshuman5 closed 6 years ago
1
CC repulsion fitting with diamond

#18 sarah-allec closed 6 years ago
1
Homonuclear parametrization

#17 sarah-allec closed 6 years ago
2
Slater-Koster Table for CH

#16 Anshuman5 closed 6 years ago
3
Trajectory file for Parameterization

#15 Anshuman5 closed 6 years ago
5
Unable to run the CH_parameterization example

#14 Anshuman5 closed 6 years ago
4
Installation problem

#13 ilyarhamid opened 7 years ago
2
SCC can not be converged.

#12 zq84229 opened 7 years ago
4
The basis set definition

#11 zq84229 opened 7 years ago
1
ImportError: cannot import name PropertyNotImplementedError

#10 Co-eus closed 7 years ago
4
IndexError: list index out of range

#9 maftukhin opened 7 years ago
1
ImportError: cannot import name Trajectory

#8 anson8292 closed 7 years ago
3
Small bug in atoms.py

#7 andersx closed 7 years ago
1
WIP: ASE updates

#6 ajjackson closed 7 years ago
1
Python-3 compatibility

#5 pastewka closed 7 years ago
8
vdw.py

#4 fenggo opened 7 years ago
1
where to download the helper module ?

#3 peter308 closed 7 years ago
1
Issue of doing test

#2 yuz100 closed 7 years ago
10
ATLAS no recognised with port instalation

#1 simonbennie opened 8 years ago
0