Update ROMFPMD branch from release #255
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* clean up/reorganize main.cc * use shared_ptr in class MGmol
* Add possible periodic dimensions to xyz2in.py
* Exit with failure if density off by more than 2% * adapt SiH4 test to catch that * fix bug in DFTsolver that was leading to wrong density
* add example driver, showing use of MGmol as a force/energy computational engine * clean up related functions in class Ions
jeanlucf22
approved these changes
Jun 14, 2024
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This updates ROMFPMD branch from PR #247 to #252, plus the recent PR #253 that is ready for review.