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httk
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httk
The High-Throughput Toolkit (httk) is a toolkit for preparing and running calculations, analyzing the results, and storing the results and outcome in a global and/or in a personalized database.
http://httk.org/
GNU Affero General Public License v3.0
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updates documentation on force_hall_symbol.
#57
Abhivega
closed
1 month ago
0
added functionality to single_job_taskmanager for starting on an arbi…
#56
GabrielREPersson
closed
1 month ago
0
Speeding up trivial_symmetry_reduce by supplying hall symbol
#54
Abhivega
closed
8 months ago
0
added httk conf to find path to httk, needed for ADAQ
#53
j-euler
closed
8 months ago
0
httk not working with Python3.10
#52
lkasillas
opened
1 year ago
1
ht_steps Python API, OPTIMADE query enhancement, elastic constants + smaller changes
#51
hpleva
closed
2 years ago
1
Fix typo bug in vasptools.sh VASP_PREPARE_INCAR
#50
GabrielREPersson
closed
2 years ago
1
Typo in the file: vasptools.sh function: VASP_PREPARE_INCAR
#49
GabrielREPersson
closed
2 years ago
0
VASP_GET_TAG function upgrade
#48
GabrielREPersson
opened
2 years ago
0
Misscounting when counting jobs to investigate
#47
GabrielREPersson
opened
2 years ago
0
Symbolic link is converted to directory opon retreaval of calculations.
#46
GabrielREPersson
opened
2 years ago
0
Atoms to close fix, toggle.
#45
GabrielREPersson
opened
2 years ago
0
Read in a structure from a file into a UnitcellStructure
#44
rartino
opened
2 years ago
0
POSCARPATH variable name
#43
BockF
opened
3 years ago
0
Config file location (Users' Guide)
#42
BockF
opened
3 years ago
0
Improved automatic parallelization settings
#41
rartino
opened
3 years ago
0
If VASP crashes before OUTCAR is generated the job is put into stopped state
#40
GabrielREPersson
opened
3 years ago
0
Cluster (Tetralith/Sigma) 2FA verification code gets asked multiple times
#39
hpleva
opened
3 years ago
1
Command: httk-tasks-send-to-computer (slow for large number of runs)
#38
j-euler
opened
3 years ago
0
Scaling tests
#37
rartino
opened
3 years ago
0
Elastic constants and other enhancements
#36
hpleva
closed
3 years ago
2
Fix Python3 bugs in Tutorial step6_part4.py (devel)
#35
hpleva
closed
3 years ago
1
Fix Python3 bugs in step6_part4.py
#34
hpleva
closed
3 years ago
1
Issue with running Tutorial step6_part4.py
#33
Abhivega
opened
3 years ago
2
[OPTIMADE] Support for queries on `structure_features`
#32
CasperWA
closed
3 years ago
1
Version number encoding in pypi (pip) for Python3
#30
rartino
opened
3 years ago
0
Data not found for common chemcials
#29
shraddha2191
closed
4 years ago
2
Python3
#28
rartino
closed
4 years ago
0
Support for current version of findsym (version 7.1)
#27
hpleva
opened
4 years ago
2
Duplication of ed25519-related code
#26
rartino
opened
4 years ago
1
Running the Step6 tutorial crashes when running step6_part5.py
#25
rartino
opened
4 years ago
1
Change HTTK_HOME to HTTK_USER_HOME
#24
hpleva
closed
4 years ago
1
$HTTK_HOME vs. $HTTK_USER_HOME
#23
hpleva
opened
4 years ago
2
Taskmanager priority
#22
j-euler
opened
4 years ago
0
Visulation of large cells
#21
j-euler
opened
6 years ago
0
Add optional dependencies to setup.py
#20
rartino
opened
6 years ago
0
Integrate old httk-* scripts into httk entrypoint
#19
rartino
opened
6 years ago
0
Rework version number handling
#18
rartino
closed
6 years ago
0
Improve RepresentativeSites to store symop generators
#17
rartino
opened
8 years ago
0
Unit tests at least for httk/core
#16
rartino
opened
8 years ago
0
Fix reading of disordered structures
#15
rartino
opened
8 years ago
0
Improved exact math on reading cif and poscars
#14
rartino
opened
8 years ago
3
Improve vector handling
#13
rartino
opened
8 years ago
0
Make httk both python 2 and 3 compatible
#12
rartino
closed
3 years ago
1
Create a sane test-set of structure reading and test httk v1.0, and httk 1.1alpha
#11
rartino
closed
3 years ago
1
httk.load problematic files
#10
Stophe
closed
8 years ago
1
anonymous_wyckoff_sequence() breaks due to list index out of range
#9
Stophe
closed
8 years ago
2
Merge newstructures into master
#8
rartino
closed
8 years ago
0
Fix unit cell outline in jmol visualizer
#7
rartino
closed
8 years ago
1
Remove dependence on cif2cell for reading cif files
#6
rartino
closed
8 years ago
1
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