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This should add the option of using dispersion corrections to the top level pack-mm method, which requires passing the dispersion option on to the call to choose_calculator, as well as passing this choice on to the internal methods run_md_nve, optimize_geometry and save_the_day. The option --dispersion has been added to the cli interface as well

@alinelena alinelena merged commit f362936 into ddmms:main Apr 22, 2025
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2 participants