mmml xml2npz¶
Molpro XML → NPZ.
Usage¶
mmml xml2npz --help
Options¶
usage: mmml xml2npz [-h] -o OUTPUT [--padding PADDING] [--no-variables]
[--first-geometry] [--recursive] [--validate]
[--no-validate] [--strict] [--summary SUMMARY] [--quiet]
[--verbose] [--continue-on-error] [--max-files MAX_FILES]
inputs [inputs ...]
Convert Molpro XML files to standardized NPZ format
positional arguments:
inputs Input XML file(s) or directory/directories
Execution:
--continue-on-error Continue processing even if some files fail
Output & artifacts:
-o, --output OUTPUT Output NPZ file path
Diagnostics & safety:
-h, --help show this help message and exit
--validate Validate output NPZ file against schema
--no-validate Skip validation (faster but not recommended)
--strict Use strict validation (fail on warnings)
--quiet, -q Suppress progress output
--verbose, -v Verbose output
Other options:
--padding PADDING Number of atoms to pad to (default: 60)
--no-variables Exclude Molpro internal variables from output
--first-geometry Use first geometry from files with multiple geometries
(default: use last/final)
--recursive, -r Recursively search directories for XML files
--summary SUMMARY Save conversion summary to JSON file
--max-files MAX_FILES
Maximum number of files to process (for testing)
Examples: # Convert single file mmml xml2npz output.xml -o data.npz # Convert
multiple files mmml xml2npz file1.xml file2.xml file3.xml -o dataset.npz #
Convert all XML files in directory mmml xml2npz molpro_outputs/ -o dataset.npz #
Recursive search mmml xml2npz data/ -o dataset.npz --recursive # With validation
and summary mmml xml2npz inputs/*.xml -o data.npz --validate --summary
summary.json # Adjust padding for larger molecules mmml xml2npz inputs/*.xml -o
data.npz --padding 100