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Orbital projection tests#285

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siuwuncheung merged 31 commits intoROMFPMDLLNL/mgmol:ROMFPMDfrom test_ROM_forceLLNL/mgmol:test_ROM_forceCopy head branch name to clipboardNov 1, 2024

+346-13

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Commits on Jun 4, 2024

• Reenable testShortSighted test (#248)

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• Make new driver to check input (#247)

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  jeanlucf22

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• Add possible periodic dimensions to xyz2in.py (#249)

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  jeanlucf22

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• Remove unused/untested option extrapolateH (#250)

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Commits on Jun 6, 2024

• Exit with failure if density off by more than 2% (#251)

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• Example driver (#252)

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Commits on Jun 14, 2024

• loadOrbitalsFromRestartFile -> loadRestartFile (#253)

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Commits on Jul 20, 2024

• Add SG15 PBE potential for N (#258)

  jeanlucf22

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Commits on Jul 22, 2024

• Update 2-pyridone example (#259)

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Commits on Jul 29, 2024

• Adjust verbosity in some functions (#260)

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• Add new example: pinned H2O (#261)

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Commits on Jul 30, 2024

• Print out eigenvalues out of MVP solver (#262)

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Commits on Jul 31, 2024

• Add Li2 example with local GTH potential (#263)

  jeanlucf22

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• Fix LBFGS termination when converged (#264)

  jeanlucf22

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• Remove unused code to extrapolate rho (#265)

  jeanlucf22

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Commits on Aug 1, 2024

• Fix and test EnergyAndForces interface (#266)

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Commits on Aug 8, 2024

• Add new functionality to compute energy and forces (#267)

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Commits on Aug 12, 2024

• Add functionality to compute energy and forces (#270)

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Commits on Sep 19, 2024

• Add ONCV for Sulfur + example (#275)

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Commits on Sep 22, 2024

• Merge branch 'release' into merge_release

  siuwuncheung

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• Fix CMakeList

  siuwuncheung

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• Fix test

  siuwuncheung

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Commits on Sep 23, 2024

• Bypass build error

  siuwuncheung

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• Fix merge mistake

  siuwuncheung

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Commits on Oct 12, 2024

• Add verification of orbital projection

  siuwuncheung

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Commits on Oct 16, 2024

• Make user defined options

  siuwuncheung

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• Add scripts

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Commits on Oct 18, 2024

• Merge branch 'ROMFPMD' into test_ROM_force

  siuwuncheung

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Commits on Oct 31, 2024

• Add get_result.sh

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• Merge branch 'test_ROM_force' of https://github.com/LLNL/mgmol into test_ROM_force

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• Add visualization scripts

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