log2mpsΒΆ
Generates an mps-file (with polar-site definitions) from a QM log-file The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.
Property Name |
Default Value |
Description |
Valid Input |
|---|---|---|---|
job_name |
system |
Input file name without extension, also used for intermediate
files
|
|
dftpackage |
orca |
QM package name |
orca |
input |
OPTIONAL |
dftpackage log file to read from, otherwise use job_name |
|
output |
OPTIONAL |
MPs file with charges, if not given use job_name |
Note
An xml file containing the defaults for the log2mps calculator can be created via -p log2mps -o FILENAME command line options `