pierre-24/cp2k-basis
A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.
Python
Issues
- 3
POTENTIAL ALLELECTRON cann't be recognized by CP2K
#26 opened by tctgi - 0
There are new things in the data folder
#23 opened by pierre-24 - 0
Handle SOC
#25 opened by pierre-24 - 0
Content of the library is not complete
#18 opened by pierre-24 - 0
FIT6 = a total of 6 gaussian functions
#20 opened by pierre-24 - 0
Sort basis and pseudo in lexicographic order ?
#21 opened by pierre-24 - 0
Disable auxiliary basis by default
#19 opened by pierre-24 - 0
Fix documentation
#7 opened by pierre-24 - 0
Validate Schema for Library
#13 opened by pierre-24 - 0
Link to version is not working on index page
#15 opened by pierre-24 - 0
Add ADMM basis sets
#16 opened by pierre-24 - 0
Ease the selection
#10 opened by pierre-24 - 0
Add BASIS_MOLOPT_UCL
#6 opened by pierre-24 - 0
- 0
Comments use "!" in the input
#3 opened by pierre-24 - 0
- 0
TODO webserver
#1 opened by pierre-24