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ROM calculations of Pinned H2O with 3 DOF#289

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siuwuncheung merged 61 commits into
ROMFPMDfrom
ROM-PinnedH2O-3DOF
Feb 6, 2025
Merged

ROM calculations of Pinned H2O with 3 DOF#289
siuwuncheung merged 61 commits into
ROMFPMDfrom
ROM-PinnedH2O-3DOF

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@siuwuncheung

@siuwuncheung siuwuncheung commented Nov 14, 2024 •
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  1. Generate coordinate files by python3 generate_coord.py
  2. Generate wavefunction snapshot files by sbatch job.offline
  3. Generate wavefunction basis files by csh job.basis
  4. Run ROM calculations by sbatch job.online
  5. Postprocess the results by assemble_results.sh

@siuwuncheung siuwuncheung changed the base branch from release to ROMFPMD November 14, 2024 21:56
@siuwuncheung siuwuncheung marked this pull request as draft November 14, 2024 21:56
jeanlucf22
jeanlucf22 reviewed Jan 24, 2025
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Comment thread examples/PinnedH2O/QuenchAndEVP/mgmol_MVP.cfg Outdated
Comment thread examples/PinnedH2O/QuenchAndEVP/mgmol_quench.cfg Outdated
Comment thread examples/PinnedH2O/QuenchAndEVP/mgmol_MVP.cfg Outdated
@siuwuncheung siuwuncheung marked this pull request as ready for review January 29, 2025 00:02
@siuwuncheung

siuwuncheung commented Feb 6, 2025 •
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I think this PR is complete and RFR. I'll perform new tasks in a new PR.

@jeanlucf22 @oseikuffuor1 Please take a look in the recent changes.

jeanlucf22
jeanlucf22 reviewed Feb 6, 2025
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Comment thread src/DensityMatrix.cc
Comment thread tests/PinnedH2O_3DOF/aux/PinnedH2O_3DOF.png

@jeanlucf22 jeanlucf22 Feb 6, 2025

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adding units on axes would be good

@siuwuncheung siuwuncheung merged commit 80c6bfd into ROMFPMD Feb 6, 2025
@jeanlucf22 jeanlucf22 deleted the ROM-PinnedH2O-3DOF branch May 22, 2025 15:43
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@oseikuffuor1 oseikuffuor1 oseikuffuor1 approved these changes
@jeanlucf22 jeanlucf22 jeanlucf22 approved these changes

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@siuwuncheung @oseikuffuor1 @jeanlucf22