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neumannrf / electronic-structure-experiment

Uses the CP2K software package to run DFT simulations on nanoporous materials.
Apache License 2.0
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Add module to convert files #10

Closed lipelopesoliveira closed 10 months ago

lipelopesoliveira commented 10 months ago

This PR adds a new script called convert_file.py that allow the conversion between common file formats.

Usage example:

convert_file.py --FrameworkName ${FrameworkName} \
                --InputFormat "xsf" \
                --OutputFormat "cif" \
                ${PWD}

Currently the supported file formats are: cif, gjf, xsf, and cjson.

This PR also adds the possibility to fix atoms during the optimization using the new option --FixedAtoms on structure_optimization.py