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neumannrf
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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
7 months ago
4
Fix missing atomic positions on the axsf file
#12
lipelopesoliveira
closed
8 months ago
0
Fix type value in structure_optimization.py
#11
pcostacarvalho
closed
11 months ago
0
Add module to convert files
#10
lipelopesoliveira
closed
1 year ago
0
Add control over the geo/cell opt convergence criteria
#9
lipelopesoliveira
closed
1 year ago
0
Calculate charge density surface
#8
lipelopesoliveira
closed
1 year ago
0
Save the vibrational modes as cjson
#7
lipelopesoliveira
closed
1 year ago
0
Write MO and calculate CM5 charges
#6
lipelopesoliveira
closed
1 year ago
0
Add option to restart CP2K simulations
#5
lipelopesoliveira
closed
1 year ago
0
Add the possibility restart the vibrational modes calculation
#4
lipelopesoliveira
opened
1 year ago
6
Add the possibility to restart the geometry optimization
#3
lipelopesoliveira
closed
1 year ago
0
Add xTB as a valid functional to the workflow
#2
lipelopesoliveira
closed
1 year ago
1
Add new options to the scripts and provide examples
#1
lipelopesoliveira
closed
1 year ago
0