User’s Manual¶
The MRChem program comes as two executables:
<install-path>/bin/mrchem # Python input parser and launcher
<install-path>/bin/mrchem.x # MRChem main executable
where the former is a Python script that reads and validates the user input file and produces a new program input file which is then passed as argument to the latter, which is the actual C++ executable.
The input and output of the program is thus organized as three separate files:
File extension |
Description |
Format |
---|---|---|
|
User input file |
GETKW/JSON |
|
Program input/output |
JSON |
|
User output file |
Text |
The name of the user input file can be anything, as long as it has the .inp
extension, and the corresponding .json
and .out
files will get the
same name prefix. The JSON program file will get both an "input"
and an
"output"
section. This "input"
section is rather detailed and contains
very implementation specific keywords, but it is automatically generated by the
mrchem
script, based on the more generic keywords of the user input file.
The mrchem
script will further launch the mrchem.x
main executable,
which will produce the text output file as well as the "output"
section
of the JSON in/out file. The contents of all these files will be discussed
in more detail in the sections below.