neumannrf electronic-structure-experiment issues - Githubissues

neumannrf / electronic-structure-experiment

Uses the CP2K software package to run DFT simulations on nanoporous materials.

Apache License 2.0

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Manually calculate the Raman Intensities

#13 lipelopesoliveira opened 3 months ago
2
Fix missing atomic positions on the axsf file

#12 lipelopesoliveira closed 4 months ago
0
Fix type value in structure_optimization.py

#11 pcostacarvalho closed 6 months ago
0
Add module to convert files

#10 lipelopesoliveira closed 7 months ago
0
Add control over the geo/cell opt convergence criteria

#9 lipelopesoliveira closed 8 months ago
0
Calculate charge density surface

#8 lipelopesoliveira closed 8 months ago
0
Save the vibrational modes as cjson

#7 lipelopesoliveira closed 9 months ago
0
Write MO and calculate CM5 charges

#6 lipelopesoliveira closed 9 months ago
0
Add option to restart CP2K simulations

#5 lipelopesoliveira closed 9 months ago
0
Add the possibility restart the vibrational modes calculation

#4 lipelopesoliveira opened 9 months ago
6
Add the possibility to restart the geometry optimization

#3 lipelopesoliveira closed 9 months ago
0
Add xTB as a valid functional to the workflow

#2 lipelopesoliveira closed 9 months ago
1
Add new options to the scripts and provide examples

#1 lipelopesoliveira closed 11 months ago
0