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Enhanced backwards compatibility with previous function #104

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  • fixed savePositions to work in the new version
  • corrected bug when using OpenCL platform (OpenMM platform selection is case sensitive)
  • updated saveStructure to work in the new version, using novel nomenclature when saving the files
  • corrected saveStructure behavior of ignoring user input filename when saving pdb and gro files
  • changed name of printForces to getForces to match new behavior, and added printForces function to output the current forces in the screen
  • updated runDefault tests to work in the new version

@mellofariam mellofariam added bug Something isn't working enhancement New feature or request labels Oct 17, 2024
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