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0a4a2f6deb
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Merge branch 'develop' into collected-small-fixes
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2025-03-13 03:06:14 -04:00 |
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7bd7be8f86
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error out when trying unsupported pimd method with multiple processors per bead
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2025-03-07 01:59:41 -05:00 |
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35fca290fc
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enumerators must be defined within the scope of the class, not globally
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2025-02-23 12:20:45 -05:00 |
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1cb47dc066
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trailing whitespaces
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2025-02-23 17:40:12 +02:00 |
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29931c030f
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Added a filter of keywords instead of enable_esynch flag
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2025-02-20 16:26:18 +02:00 |
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d772833f67
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cr
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2025-02-18 23:44:28 +02:00 |
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77ab5bd624
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minor rearrangement of if logic
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2025-02-16 14:52:25 +02:00 |
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52437e2152
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Fixed a bug regarding keyword reading in pimdb_langevin; made sure the new esynch keyword in pimdb is not allowed in pimd
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2025-02-16 11:02:15 +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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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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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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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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1d4e2d7867
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another chunk of added/updated/modernized internal compute checks at Fix::init()
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2024-12-27 04:18:01 -05:00 |
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c689cea7d8
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initialize in constructor rather than header
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2024-07-20 23:48:39 -04:00 |
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623bf2dddb
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Merge branch 'develop' of https://github.com/lammps/lammps into bosonic-pimd-langevin
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2024-03-25 17:54:56 +02:00 |
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73eb12a204
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apply clang-format
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2024-03-21 12:17:06 -04:00 |
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b7def392fb
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correct p_cv computation for method=PIMD
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2024-03-21 11:55:13 -04:00 |
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8e3aa79a9e
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correct remove_com_motion for method=PIMD
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2024-03-21 11:32:30 -04:00 |
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5f6d3ad154
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allow t_vir and t_cv computation for method=PIMD
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2024-03-21 10:58:25 -04:00 |
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a8d07744c0
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split compute_cvir into 2 functions
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2024-03-21 10:55:48 -04:00 |
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2eb1ce98d9
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add compute_t_prim for method=PIMD
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2024-03-20 14:06:44 -04:00 |
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0ce25755cd
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second round of include-what-you-use updates
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2024-02-28 15:37:13 -05:00 |
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ae666de3f7
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small optimization and portability to Solaris/OpenIndiana
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2024-02-07 22:57:12 -05:00 |
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4907a530c2
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fix beta passing to bosonic exchange, mic optional
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2023-11-20 14:27:52 +02:00 |
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ba1c848f43
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Merge branch 'develop' into numerial_propagation
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2023-11-16 12:01:11 -05:00 |
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1f509d900e
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make output more consistent with other LAMMPS code
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2023-11-16 11:57:33 -05:00 |
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b326572916
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flag input errors
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2023-11-15 09:49:58 -05:00 |
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9ef1b2d64d
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apply clang-format
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2023-11-11 06:20:55 -05:00 |
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3d14e2e0e2
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whitespace
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2023-11-11 06:05:07 -05:00 |
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4ef27552c4
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fix spring_force()'s position
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2023-11-11 03:10:00 -05:00 |
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ba32afc06e
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fix spring_energy
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2023-11-11 01:45:36 -05:00 |
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98a0f43c9b
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add spring_force function
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2023-11-11 01:04:13 -05:00 |
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6393519419
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q_step function
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2023-11-10 16:07:00 -05:00 |
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f413d395a5
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add support for method=PIMD; add q_step function
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2023-11-10 00:20:51 -05:00 |
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e6d3148533
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add method=pimd support for Langevin thermostat
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2023-11-09 23:34:01 -05:00 |
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80f72e7a1d
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use times inverse_np instead
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2023-10-21 00:28:33 -04:00 |
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3d480a01a5
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add the missing dividing by np in compute t_prim
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2023-10-20 23:41:06 -04:00 |
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76c0632363
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remove dead code, class members that should be local, initialize others
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2023-08-25 09:15:31 -04:00 |
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6791651b62
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add else branch to make coverity scan happy
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2023-06-20 09:41:55 -04:00 |
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dfd384eeff
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some more formatting and programming style improvements
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2023-06-14 03:40:38 -04:00 |
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494341ba48
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error out when using barostat without pressure couple or vice versa
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2023-06-14 03:40:12 -04:00 |
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6f69e5ae02
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initialized all pointers to null in initializer list
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2023-06-14 03:18:37 -04:00 |
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f83867787c
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update error message
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2023-06-06 18:17:39 -04:00 |
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5ff6fd9aad
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rename kBT to kt
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2023-06-06 18:14:28 -04:00 |
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a415d732fc
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rename Langevin init
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2023-06-06 18:11:01 -04:00 |
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f3bf20be8b
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The first three p_flags for iso should be 1.
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2023-06-01 08:26:02 -04:00 |
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6bc27db58c
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do not delete c_pe and c_press in destructor
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2023-06-01 06:17:11 -04:00 |
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5d66dc6659
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apply clang-format
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2023-05-17 17:50:15 -04:00 |
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79f3eb6a4d
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remove debug code
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2023-05-17 17:35:22 -04:00 |
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8736f97792
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remove dead code
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2023-05-17 17:35:14 -04:00 |
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