ulissigroup GASpy issues

ulissigroup / GASpy

GNU Lesser General Public License v3.0

64 stars 33 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

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