issues
search
QuantumPioneer
/
FastLogfileParser
Parse Computational Chemistry Logfiles, But Fast-ly
1
stars
0
forks
source link
Make a Parser for Orca
#7
Closed
JacksonBurns
closed
8 months ago
JacksonBurns
commented
11 months ago
[x] input coordinates
[x] final single point energy
[x] total run time
[x] title card section (level of theory, etc.) form the input file section
[x] charge and multiplicity (also in the input file section)