Issues
- 5
Two-step adsorption relaxation
#90 opened by ktran9891 - 2
Stop doing VASP queries on lwave and lcharg
#97 opened by ktran9891 - 2
First four atoms operators tests now failing
#98 opened by ktran9891 - 7
- 1
Absurd initial structures are submitted to VASP
#88 opened by ruiqic - 1
- 4
Make FW errors transparent
#31 opened by ktran9891 - 1
Make tasks to submit surface calculations
#65 opened by ktran9891 - 3
Fix magnetic moments when making doc from atoms
#78 opened by ktran9891 - 0
- 1
Add FW directories to adsorption collection
#79 opened by ktran9891 - 1
Surface Energy Database have duplicates.
#82 opened by apalizha - 2
Push up priority on root tasks
#66 opened by ktran9891 - 1
is it possible to remove the dependence Docker?
#77 opened by lixinyuu - 2
Frequent failures in relaxations
#39 opened by zulissi - 1
Raise more specific Exceptions
#35 opened by ktran9891 - 2
Enable bulk relaxations in 2 or 3 dimensions
#43 opened by ktran9891 - 1
Fixed surface atoms
#53 opened by ktran9891 - 2
Find a way to enumerate sites robustly
#45 opened by ktran9891 - 2
- 2
- 1
- 5
- 1
Clean up documentation in `tasks.py`
#56 opened by ktran9891 - 1
Make task failure more elegant
#57 opened by ktran9891 - 4
atoms rotate update
#61 opened by zulissi - 6
Add adsorption site to gasdb adsorption
#64 opened by apalizha - 0
gaspy/utils.py multimap n_cals=None
#76 opened by apalizha - 1
- 2
Extract shell API
#58 opened by ktran9891 - 1
Change Mongo password
#60 opened by ktran9891 - 0
Make multilple, ephemeral Docker images
#63 opened by ktran9891 - 1
QHull Errors
#29 opened by ktran9891 - 1
max() arg error from update_db.sh
#33 opened by ktran9891 - 1
constrain_slab not working for flipped slabs
#38 opened by zulissi - 7
Dockerize the workflow
#40 opened by ktran9891 - 1
Convert to Python 3
#41 opened by ktran9891 - 1
- 1
Add/use a timer class
#48 opened by ktran9891 - 1
Update to handle new PyMatGen
#46 opened by ktran9891 - 1
Comment the C4G code in `gaspy.gasdb`
#55 opened by ktran9891 - 1
adsorption minimum for surfaces via mongo query
#62 opened by zulissi - 1
Remove vasp_settings_to_str
#32 opened by ktran9891 - 2
Find a way to pull catalog quickly
#44 opened by ktran9891 - 1
MVC/MP Materials Object ID problem
#54 opened by zulissi - 1
Development GASdb
#36 opened by ktran9891 - 1
Remove mongo connection dependency on import
#37 opened by ktran9891 - 1
- 2
Modify pythonpath requirements
#34 opened by ktran9891 - 1
ASE set shape error
#30 opened by ktran9891