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ROM calculations of Pinned H2O with 3 DOF #289

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ROM calculations of Pinned H2O with 3 DOF #289

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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 csh job.online

@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 self-assigned this Jan 16, 2025
@siuwuncheung siuwuncheung marked this pull request as ready for review January 29, 2025 00:02
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