jkitchin jasp issues - Githubissues

jkitchin / jasp

python enhancements of ase.calculators.vasp

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issues

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Potential atom sorting problem when creating slab from bulk atoms object

#59 jboes closed 8 years ago
20
Minor bug corrections and an update to get_required_memory()

#58 jboes closed 8 years ago
0
exception handler calculator shouldn't return None

#57 jboes closed 8 years ago
2
Trouble with exception_handler

#56 jboes closed 8 years ago
1
New get_property function for integration with ASE database

#55 jboes closed 8 years ago
1
replace commands module in jasp/jasp_extensions.py

#54 jkitchin opened 8 years ago
0
revert to calc.int_params['images'] + 2 in read_neb_calculator() and small change to default setting of functional

#53 prtkm closed 9 years ago
0
new bader utils

#52 prtkm closed 9 years ago
0
Important fix for get_required_memory()

#51 jboes closed 9 years ago
0
Unusual NEB error with beef-vaspsol binaries

#50 jboes closed 9 years ago
1
Memory estimation for VASP functions

#49 jboes closed 9 years ago
1
Error in restarting unsubmitted jobs

#48 jboes closed 9 years ago
0
Minor edit to be able to read charge density from CHGCAR

#47 prtkm closed 9 years ago
0
Spin Polarized charge densities

#46 prtkm opened 9 years ago
1
CHG.py vs volumetric_data.py?

#45 prtkm closed 9 years ago
5
Fixed rounding issue in get_dipole_moment for certain cases

#44 jboes closed 9 years ago
0
add try/except in get_dipole_moment to catch empty/missing CHG file

#43 prtkm closed 9 years ago
0
read POTCAR.Z files

#42 prtkm closed 9 years ago
1
Changing the atoms object after the fact does not lead to restart or error

#41 prtkm closed 9 years ago
10
new ase trajectory parser breaks jaspsum

#40 prtkm closed 9 years ago
23
FERWE, FERDO bug

#39 prtkm closed 9 years ago
2
checkerr_vasp() function repair

#38 jboes closed 9 years ago
0
Error message raised for finished vibrational calculations

#37 prtkm closed 9 years ago
1
Added function to get the number of relaxation steps

#36 prtkm closed 9 years ago
3
BEEF calculations malfunction when requesting multiple processors

#35 jboes closed 9 years ago
3
Better handling of restarts from unconverged calculations

#34 prtkm closed 9 years ago
5
Fixed error in NEB report of unconverged directories

#33 jboes closed 9 years ago
1
Added try statement to __enter__ in jasp context manager to ensure __exi...

#32 jboes closed 9 years ago
8
Weird constraints Issue

#31 prtkm closed 9 years ago
5
Catching wrong error while reading stresses in serialize.py

#30 prtkm closed 9 years ago
1
Patch to allow exceptions raised in jasp context manager to be handled

#29 jboes closed 9 years ago
0
NEB not working for larger unit cells?

#28 jboes closed 9 years ago
3
local variable 'self' referenced before assignment

#27 prtkm closed 9 years ago
8
Fixed NEB runs

#26 prtkm closed 9 years ago
1
Error catching automatic nbands changes when running in parallel

#25 prtkm closed 9 years ago
8
Cannot find files in the molecules directory

#24 shenggangli closed 10 years ago
1
special setups now import from metadata correctly

#23 jboes closed 10 years ago
1
Fixed atom ordering for special setups

#22 jboes closed 10 years ago
1
VaspNotFinished exceptions don't seem to work

#21 jboes closed 9 years ago
7
remove jobid with empty contcar

#20 jboes closed 10 years ago
1
vasp-mode does not turn on and off

#19 jkitchin closed 9 years ago
1
vasp-mode is missing a function for getting help

#18 jkitchin closed 10 years ago
1
jaspsum does not read special setups in pseudopotentials

#17 prtkm closed 11 years ago
1
running jasp locally but submitting calculation to cluster

#16 alexanderhupfer opened 11 years ago
1
Jobs submitting to head node and error while calculation vibrational frequencies

#15 prtkm closed 10 years ago
1
jasp.serialize json code does not save constraints, energy, forces, etc...

#14 jkitchin opened 11 years ago
0
add new outputs for geometries

#13 jkitchin closed 9 years ago
0
jaspsum -t does not work right

#12 jkitchin closed 11 years ago
1
Figure out how to warn user when nsw steps have been taken, and the structure is still not relaxed. Also, how to restart the job from the last point.

#11 jkitchin opened 12 years ago
0
check out OUTCAR list of atom connectivity

#10 jkitchin closed 9 years ago
1