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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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5a455c5e3a
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remove redundant calls to fmt::format() from calls to error->one/all() and utils::logmesg()
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2023-09-26 23:56:51 -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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cc9dee5ecd
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use references instead of copies when looping over list of selected fixes
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2023-08-03 11:00:05 -04:00 |
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3568cced4b
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update comment
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2023-07-17 09:52:44 -04:00 |
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fd0a72eab5
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modernize and consolidate style across all three temper command variants
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2023-07-15 12:37:12 -04:00 |
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e6873bb7c8
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modernize code
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2023-07-14 20:08:34 -04:00 |
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78d3d4948f
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fix off-by-one bug in argument parsing
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2023-07-14 20:08:21 -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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8984b89feb
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use consistent comments, apply clang-format
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2023-06-14 03:18:17 -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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39f61b6af3
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Merge branch 'develop' into pimd_langevin
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2023-05-17 17:30:49 -04:00 |
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de45437cc9
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apply clang-format
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2023-05-04 03:32:59 -04:00 |
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b61e06a40f
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must initialize fp to avoid crash in destructor
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2023-05-04 03:32:39 -04:00 |
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42758d0780
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delete dynamically allocated arrays in destructor
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2023-03-31 03:28:09 -04:00 |
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25c449df8e
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enable restart in fix pimd/langevin
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2023-03-31 03:03:17 -04:00 |
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18e4ed2e32
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do not transform velocity to normal mode in setup
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2023-03-31 00:59:35 -04:00 |
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0d8623c3f2
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simplified logic from clang-tidy
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2023-03-26 21:33:37 -04:00 |
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1463e2c52b
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Merge branch 'develop' of https://github.com/lammps/lammps into pimd_langevin
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2023-03-22 13:44:53 -04:00 |
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3d47c5c6f0
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add x/y/z barostating options
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2023-03-21 08:38:14 -04:00 |
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be8c0b9835
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enable fixcom feature of fix pimd/langevin
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2023-03-20 14:08:42 -04:00 |
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d8f41a9032
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support sp in fix pimd/nvt
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2023-03-18 10:25:05 -04:00 |
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7beec96dd3
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support sp in fix pimd/langevin
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2023-03-18 10:23:09 -04:00 |
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76c19410c7
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correct fmass input of fix pimd/langevin
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2023-03-17 17:44:48 -04:00 |
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008147d1f3
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correct mass preconditioning of fix pimd/langevin
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2023-03-17 17:41:29 -04:00 |
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aa84548002
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set mapflag=0 if there is only 1 bead
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2023-03-15 16:45:18 -04:00 |
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0aca0435ef
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delete mapflag input script interface
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2023-03-15 16:43:44 -04:00 |
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3f965a1c33
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format the specification of external pressure
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2023-03-15 16:25:56 -04:00 |
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