Configuration File

OpenMECP reads a configuration file omecp_config.cfg at startup to customize program-wide behavior. Settings in the config file apply to all calculations run from that directory.

Creating a Config Template

omecp ci omecp_config.cfg

This generates a fully commented template with all available options.

File Locations and Precedence

Configuration files are loaded in hierarchical order. A setting in a higher-priority file overrides the same setting in a lower-priority file.

Priority	Location
1 (highest)	`./omecp_config.cfg` — current working directory
2	`~/.config/omecp/omecp_config.cfg` (Unix) or `%APPDATA%\omecp\omecp_config.cfg` (Windows)
3	`/etc/omecp/omecp_config.cfg` (Unix) or `%PROGRAMDATA%\omecp\omecp_config.cfg` (Windows)
4 (lowest)	Built-in defaults

File Format

The config file uses INI format with four sections:

[extensions]
gaussian = log
orca     = out
custom   = log

[general]
max_memory     = 4GB
default_nprocs = 4
print_level    = 0

[logging]
level        = info
file_logging = false

[cleanup]
enabled              = true
preserve_extensions  = xyz,backup
verbose              = 1
cleanup_frequency    = 5

`[extensions]` Section

Configures the file extensions that OpenMECP looks for when parsing QM output.

Key	Default	Description
`gaussian`	`log`	Gaussian output file extension
`orca`	`out`	ORCA output file extension
`custom`	`log`	Custom program output extension

`[general]` Section

Key	Default	Description
`max_memory`	`4GB`	Default memory allocation (overridden by input `mem`)
`default_nprocs`	`4`	Default number of processors (overridden by input `nprocs`)
`print_level`	`0`	Output verbosity: `0`=quiet, `1`=normal, `2`=verbose

`[logging]` Section

Key	Default	Description
`level`	`info`	Log level: `error`, `warn`, `info`, `debug`, `trace`
`file_logging`	`false`	Write debug log to `omecp_debug_{basename}.log`

Enabling file_logging = true writes a detailed debug log named omecp_debug_{basename}.log (where {basename} is derived from the input file name). This is useful for diagnosing convergence issues.

`[cleanup]` Section

OpenMECP accumulates many intermediate QM input/output files during a long run. The cleanup system automatically removes unnecessary files to prevent disk saturation.

Key	Default	Description
`enabled`	`true`	Enable automatic file cleanup
`preserve_extensions`	`xyz,backup`	Comma-separated extensions to always keep
`verbose`	`1`	Cleanup verbosity: `0`=silent, `1`=summary, `2`=each file
`cleanup_frequency`	`5`	Run cleanup every N optimization steps

Cleanup strategy: OpenMECP keeps the latest .engrad files and all .log / input files; it removes older intermediate files. Add custom extensions to preserve_extensions to protect specific file types.

Configuration Display at Startup

When OpenMECP starts, it prints:

Which configuration file was loaded (or "built-in defaults" if none found)
All input parameters and their values
All convergence thresholds
All configuration file settings

This ensures you always know exactly what settings are being used for a given run.

OpenMECP Documentation