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ulissigroup
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GASpy
GNU Lesser General Public License v3.0
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Update gaspy.vasp_functions for Python 3
#101
samueldy
closed
3 years ago
2
bulk_stability calculation unit test fixed
#100
apalizha
closed
4 years ago
0
Debug changes from lwave and stability calculations
#99
ktran9891
closed
4 years ago
0
First four atoms operators tests now failing
#98
ktran9891
closed
4 years ago
2
Stop doing VASP queries on lwave and lcharg
#97
ktran9891
closed
4 years ago
2
Avoid electronic logfiles
#96
samueldy
closed
4 years ago
0
Avoid producing electronic log files from the start
#95
samueldy
closed
4 years ago
7
Function (& its test) that calculates electrochemical stability, updated version.
#94
apalizha
closed
4 years ago
7
function that calculates electrochemical stability of bulk composition under reaction conditions.
#93
apalizha
closed
4 years ago
2
pymatgen update, adsorption vector, dockerfile update
#92
apalizha
closed
4 years ago
0
pymatgen update, addition of adsorption vector
#91
apalizha
closed
4 years ago
2
Two-step adsorption relaxation
#90
ktran9891
opened
5 years ago
5
Update the constrain_slab function
#89
lixinyuu
closed
5 years ago
3
Absurd initial structures are submitted to VASP
#88
ruiqic
opened
5 years ago
1
Add FW directories to adsorption collection
#87
apalizha
closed
5 years ago
0
Incorporate aws for adsorption configuration in GASpy.
#86
apalizha
closed
5 years ago
1
Incorporate FWID of bulk into surface energy docs
#85
apalizha
closed
5 years ago
0
Correction on determining slab symmetricity
#84
apalizha
closed
5 years ago
0
Change OOH max_adsorbate_movement thredhold, updated how GASpy determine if Slab is symmetric.
#83
apalizha
closed
5 years ago
1
Surface Energy Database have duplicates.
#82
apalizha
closed
5 years ago
1
Updated surfaces.py to include bulk fw_info in surface MongoDB
#81
apalizha
closed
5 years ago
0
Added a separate bulk_settings() for surface energy calculations
#80
apalizha
closed
5 years ago
0
Add FW directories to adsorption collection
#79
ktran9891
closed
5 years ago
1
Fix magnetic moments when making doc from atoms
#78
ktran9891
closed
5 years ago
3
is it possible to remove the dependence Docker?
#77
lixinyuu
closed
5 years ago
1
gaspy/utils.py multimap n_cals=None
#76
apalizha
opened
5 years ago
0
Adding test script for fireworks_helper_scripts
#75
apalizha
closed
5 years ago
0
update branch
#74
zulissi
closed
5 years ago
0
Apalizha added check job status
#73
apalizha
closed
5 years ago
0
update feedback branch
#72
zulissi
closed
5 years ago
0
fix catalog -> relaxed_bulk_catalog in gasdb.py
#71
zulissi
closed
5 years ago
0
merge ktran updates
#70
zulissi
closed
5 years ago
0
Revert "Merge pull request #67 from ulissigroup/master"
#69
zulissi
closed
5 years ago
0
Merge pull request #67 from ulissigroup/master
#68
zulissi
closed
5 years ago
0
update chemistry feedback
#67
zulissi
closed
5 years ago
0
Push up priority on root tasks
#66
ktran9891
closed
5 years ago
2
Make tasks to submit surface calculations
#65
ktran9891
closed
5 years ago
1
Add adsorption site to gasdb adsorption
#64
apalizha
closed
5 years ago
6
Make multilple, ephemeral Docker images
#63
ktran9891
closed
5 years ago
0
adsorption minimum for surfaces via mongo query
#62
zulissi
closed
6 years ago
1
atoms rotate update
#61
zulissi
closed
5 years ago
4
Change Mongo password
#60
ktran9891
closed
5 years ago
1
Stop using source folder system as cache directory
#59
ktran9891
closed
5 years ago
1
Extract shell API
#58
ktran9891
closed
5 years ago
2
Make task failure more elegant
#57
ktran9891
closed
5 years ago
1
Clean up documentation in `tasks.py`
#56
ktran9891
closed
5 years ago
1
Comment the C4G code in `gaspy.gasdb`
#55
ktran9891
closed
6 years ago
1
MVC/MP Materials Object ID problem
#54
zulissi
closed
6 years ago
1
Fixed surface atoms
#53
ktran9891
closed
5 years ago
1
add firework creation time to final json/prediction step
#52
zulissi
closed
5 years ago
5
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