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9e249c9c57
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-02-10 17:37:05 +02:00 |
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566a14f52d
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Pulling
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2025-02-10 17:36:49 +02:00 |
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2c1cd2ed04
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Corrected minor rst syntax errors
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2025-02-10 17:36:00 +02:00 |
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54790d6095
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Added a note about mic and pbc in the documentation of pimdb.
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2025-02-10 17:21:06 +02:00 |
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63b5e46bf0
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
Conflicts:
src/REPLICA/fix_pimdb_langevin.cpp
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2025-02-10 15:07:25 +02:00 |
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a67f67607c
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Added synch_energies parameters to pimdb/langevin
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2025-02-10 15:05:11 +02:00 |
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e84b172417
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-02-03 16:51:18 +02:00 |
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842eec1e73
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comment on conventions in primitive estimator in langevin
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2025-02-03 16:50:41 +02:00 |
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ec0c8cc847
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Documented the primitive estimator in the rst file.
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2025-01-30 16:06:21 +02:00 |
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feafce74b3
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Minor changes and documentations of the primitive estimator for bosons
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2025-01-30 15:04:48 +02:00 |
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5882ec9370
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Minor cleaning of bosonic_exchange.cpp
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2025-01-30 11:32:11 +02:00 |
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7fe3da56a0
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Added an assert for get_interior_bead_spring_energy if called from the first bead.
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2025-01-30 10:09:10 +02:00 |
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8ecd7e8629
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Fixed an error in the primitive estimator
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2025-01-27 18:49:30 +02:00 |
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d91a75a9af
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Corrected PIMD-B after CR
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2025-01-27 15:30:24 +02:00 |
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b2def45011
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Deleted a redundant file
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2025-01-27 13:43:31 +02:00 |
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c47f7d5618
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cr
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2025-01-27 13:36:40 +02:00 |
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2765f35340
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It seems the problem was not with the primitive estimator but when initializing all particles at 0 0 0.
When initialized randomly it works.
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2025-01-21 17:12:03 +02:00 |
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9fd0d09b5f
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pimdb works with NVE and conserves energy. Fixed a little bug and now the printed total energy is also conserved.
From some reasin the primitive estimator doesn't work with Langevin :((((((
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2025-01-21 11:57:37 +02:00 |
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002fc02b3d
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Got rid of the calc function in bosonic_exchange, the calculation is performed in the get function.
Added prepare_coordinates in pimd/nvt and pimd/langevin for that purpose
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2025-01-15 16:41:19 +02:00 |
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358e6e82a0
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Removed some code review note
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2025-01-15 11:53:32 +02:00 |
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f02f6b50c4
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Removed footprints of past merge
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2025-01-15 11:44:57 +02:00 |
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2a9a1aeeab
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Updated doc/src/fix_pimdb.rst
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2025-01-15 11:43:32 +02:00 |
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1b79f34b22
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-01-15 10:59:43 +02:00 |
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7f6cfd364d
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commit before pull
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2025-01-15 10:55:13 +02:00 |
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274525ca25
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-01-15 10:36:55 +02:00 |
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ec504e3324
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Fixed some error with the ENUM definitions
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2025-01-15 10:35:33 +02:00 |
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2898592bb4
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Merge branch 'develop' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-01-13 17:45:11 +02:00 |
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f3b1f56fa8
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Merge pull request #1 from BarakHirshberg/bosonic-pimd-langevin
Bosonic pimd langevin
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2025-01-13 17:38:25 +02:00 |
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795a5daade
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removed html folder which was added by accident
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2025-01-13 17:37:13 +02:00 |
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a5eb0dc105
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went over text
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2025-01-13 17:22:56 +02:00 |
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edca6eb4db
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this is a lost cause
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2025-01-13 14:55:48 +00:00 |
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60583c5e35
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Merge branch 'bosonic-pimd-langevin' of https://github.com/yotamfe/lammps into bosonic-pimd-langevin
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2025-01-13 16:48:16 +02:00 |
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a5e28252cf
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add referece for virial works for bosons
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2025-01-13 16:47:30 +02:00 |
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f16aa8e32e
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PIMDB langevin now supposes to support NVE
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2025-01-07 12:13:01 +02:00 |
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f07c28a7a1
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Update bosonic_exchange.cpp
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2025-01-06 17:57:27 +02:00 |
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4fa36164cf
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Added bibliographic details to fix_pimdb_nvt.cpp
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2025-01-06 17:51:57 +02:00 |
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fa014649e5
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Filled bibliographic details in fix_pimdb_langevin.cpp
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2025-01-06 17:50:19 +02:00 |
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c9fb27686d
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Fixed an error in the documentation: pimd method only supports physical fmmode, not normal
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2025-01-06 17:26:47 +02:00 |
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c03d15f759
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tiny cr
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2025-01-06 16:17:57 +02:00 |
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1e491dc593
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Merge branch 'develop' of https://github.com/lammps/lammps into bosonic-pimd-langevin
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2025-01-06 16:04:43 +02:00 |
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42a884a14c
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touch docs
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2025-01-06 15:44:23 +02:00 |
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cd6ab17d36
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Merge pull request #4427 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-01-03 12:27:43 -05:00 |
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bc30665689
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update unit test for changes in units command error messages
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2025-01-03 04:04:42 -05:00 |
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1fcf1a7c56
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add patch for customization of wham to support LAMMPS units
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2025-01-02 19:39:02 -05:00 |
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f7cea5e428
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improve error messages
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2025-01-02 19:38:10 -05:00 |
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735606a0b5
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document inclusion of WHAM
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2025-01-02 18:03:56 -05:00 |
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d87abc0d01
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correct CMake script code for including WHAM executables in macOS app-bundle
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2025-01-02 17:25:44 -05:00 |
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399d7111d5
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include WHAM software in LAMMPS-GUI compilation
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2025-01-02 00:38:04 -05:00 |
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b86832e72f
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Added checks for non-supported parameters for pimdb/langevin, and updated the documentation accordingly.
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2024-12-30 12:41:42 +02:00 |
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53c91e67a1
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Expanded the documentation of iPy/Tuckerman's convention; made spring_force const; nvt sets mic to true.
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2024-12-30 11:01:37 +02:00 |
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