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jkitchin
/
vasp
New ASE compliant Python interface to VASP
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Error: cannot import name 'Vasp' from 'vasp'
#59
frankNiessen
closed
2 years ago
5
TypeError When Using Vasp()
#58
WhoStoleMyPudding
closed
3 years ago
5
brach python3 : write_incar() function treat string a list
#57
imusa007
closed
2 years ago
1
Issue with calculations containing Xe
#56
MAHines
closed
2 years ago
2
use 'vasp' to do Postprocessing on completed VASP jobs
#55
SidraFirdous
closed
5 years ago
0
Problems with VASP parallel computing
#54
lixinyuu
closed
2 years ago
1
Update vib.py
#53
jtcrum
closed
6 years ago
1
Rewrote get_state
#52
izxle
closed
6 years ago
0
Working with job schedulers other than PBS
#51
izxle
closed
2 years ago
1
getters/ados s p d, or s px py pz
#50
osbama
closed
2 years ago
1
raise child_exception
#49
StevenAlice93
closed
2 years ago
5
Cannot read vibrational modes with NWRITE=3
#48
yqshao
closed
2 years ago
0
case sensitive file systems.
#47
osbama
closed
2 years ago
1
Package Install Problems
#46
lixinyuu
closed
6 years ago
11
Two issues with check_state and xc = 'optb88-vdw' (and other xc's)
#45
MAHines
closed
2 years ago
0
Issue with get_elapsed_time in getters.py
#44
MAHines
closed
2 years ago
2
QXcbConnection
#43
jwz-ecust
closed
3 years ago
2
atoms_sorted issue
#42
Andrew-S-Rosen
closed
2 years ago
4
Updating atoms in a cloned calculation?
#41
MAHines
closed
2 years ago
5
How to set up vasp on a cluster
#40
zezhong-zhang
closed
2 years ago
2
PropertyNotImplementedError in get_property
#39
ps052537
closed
2 years ago
5
"IndexError: list index out of range" when reading potcar
#38
certik
closed
2 years ago
2
add info,pbc,constraints to reconstituted Atoms object in mongo_doc_atoms
#37
zulissi
closed
7 years ago
0
Move get_atoms() code to separate mongo_doc_atoms() function
#36
zulissi
closed
7 years ago
0
Patch to allow non-boolean input for gamma keyword
#35
jboes
closed
7 years ago
0
Updated approach to bader
#34
prtkm
closed
7 years ago
1
vaspy and python3
#33
prtkm
closed
2 years ago
7
kpoints with gamma=True
#32
prtkm
closed
2 years ago
5
Add some validation functions
#31
yqshao
closed
7 years ago
1
Error executing 'qsub'
#30
yqshao
closed
7 years ago
10
corrected special setups behavior when indexing specific atoms
#29
jboes
closed
7 years ago
1
Running without Torque
#28
MAHines
closed
7 years ago
5
patch to traj / comma added for forces
#27
jboes
closed
7 years ago
1
invalid syntax for 'forces'
#26
zezhong-zhang
closed
7 years ago
5
Add forces to calc.traj
#25
prtkm
closed
8 years ago
0
don't force set lorbit to None when ispin=1
#24
prtkm
closed
8 years ago
0
Force setting lwave...
#23
prtkm
closed
8 years ago
4
resetting lorbit for ispin=1?
#22
prtkm
closed
8 years ago
2
Catch error when stress is not computed
#21
prtkm
closed
8 years ago
0
Correction to NEB image folder numbering to prevent write error when …
#20
jboes
closed
8 years ago
0
Weird Exception Handler Issue
#19
prtkm
closed
8 years ago
14
jobid not getting deleted
#18
jkitchin
closed
8 years ago
1
DB.db stumbling on 'charges' entry
#17
jboes
closed
2 years ago
7
Correction to tag application from DB file
#16
jboes
closed
8 years ago
2
Added write2db function
#15
jboes
closed
8 years ago
2
fix to traj function
#14
jboes
closed
8 years ago
0
attempt to fix sorting order issues
#13
jboes
closed
8 years ago
2
jasp vs vaspy on gilgamesh
#12
devonwa
closed
8 years ago
2
trajectory can be read from xml with standard read
#11
jboes
closed
8 years ago
0
matplotlib
#10
TorresAWS
closed
2 years ago
5
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