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ROM calculations of Pinned H2O with 3 DOF #289

Merged
merged 61 commits into from
Feb 6, 2025
Merged

ROM calculations of Pinned H2O with 3 DOF #289

merged 61 commits into from
Feb 6, 2025

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siuwuncheung
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@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
@siuwuncheung siuwuncheung marked this pull request as ready for review January 29, 2025 00:02
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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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tests/PinnedH2O_3DOF/aux/PinnedH2O_3DOF.png Outdated
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adding units on axes would be good

@siuwuncheung siuwuncheung merged commit 80c6bfd into ROMFPMD Feb 6, 2025
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@oseikuffuor1 oseikuffuor1 oseikuffuor1 approved these changes

@jeanlucf22 jeanlucf22 jeanlucf22 approved these changes

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@siuwuncheung @oseikuffuor1 @jeanlucf22