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Analysis-of-Large-Scale-Molecular-Datasets-with-Python
Distributed computing workflow for generation and analysis of large scale molecular datasets obtained running multi-source multi-fidelity quantum chemical calculations of ground-state and excited-state properties
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Example commands to implement the workflow
#15
dphilip
opened
2 months ago
0
Orca data utils
#14
allaffa
closed
1 year ago
3
Orca workflow: Review only
#13
kshitij-v-mehta
closed
1 year ago
1
UV spectrum plotting
#12
kshitij-v-mehta
closed
1 year ago
0
Verify EXC.DAT
#11
kshitij-v-mehta
closed
1 year ago
0
No such file error with dftb-uv_2d
#10
jychoi-hpc
opened
1 year ago
1
add histogram on top of parity
#9
PilsunYoo
closed
1 year ago
0
Code to generate list of molecules that remain to be processed
#8
kshitij-v-mehta
closed
1 year ago
0
__init__.py file updated
#7
allaffa
closed
1 year ago
0
plotting options used to revert colorbar and change title of plots
#6
allaffa
closed
1 year ago
0
sort nm spectrum
#5
allaffa
closed
1 year ago
0
color density added for scatterplots
#4
allaffa
closed
1 year ago
0
Plsun corrections applied to dftb-uv_2d.py
#3
allaffa
closed
1 year ago
1
Homo lumo gap vs min absorption energy
#2
allaffa
closed
1 year ago
0
code for generation of electronic excitation energies
#1
allaffa
closed
1 year ago
0