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8025a494d9
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add url to angle_coeff messages
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2025-02-10 09:49:53 -07:00 |
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0c61cb02cc
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add extract() function to angle_amoeba.cpp
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2024-10-14 09:42:04 +02:00 |
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12422ff510
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replace defines with static constexpr declarations
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2024-01-21 15:53:35 -05:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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968cde7f41
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protect against failed lookup of 4th atom
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2022-08-05 04:23:06 -04:00 |
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6dc9664087
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avoid uninitialized data access
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2022-07-25 09:06:09 -04:00 |
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6579728622
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apply include file conventions
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2022-07-03 06:54:22 -04:00 |
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886d95c32d
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clang-tidy fixes
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2022-07-02 23:16:13 -04:00 |
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a8eb248b1e
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reduce compiler warnings. avoid uninitialized data access. consolidate labeling
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2022-05-28 09:19:35 -04:00 |
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d4904dd5fc
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Merge branch 'amoeba' into amoeba-ak
# Conflicts:
# src/AMOEBA/amoeba_dispersion.cpp
# src/AMOEBA/angle_amoeba.cpp
# src/AMOEBA/pair_amoeba.cpp
# src/pair.h
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2022-05-28 05:23:19 -04:00 |
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15eebd43b9
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address some NOTE comments
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2022-05-18 15:47:43 -06:00 |
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31281d466d
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fix typo in angle_amoeba virial
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2022-05-05 13:30:55 -06:00 |
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929734ce45
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Merge remote-tracking branch 'github/develop' into amoeba-ak
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
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2022-04-28 20:08:18 -04:00 |
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221142a36d
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sign flips for virial terms
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2022-04-28 17:12:01 -06:00 |
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89195363d6
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whitespace
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2022-04-18 21:20:13 -04:00 |
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2c7badfa43
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debug for improper amoeba
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2022-04-13 17:05:44 -06:00 |
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578a9ab161
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bug fix for bondangle term
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2022-04-13 14:52:01 -06:00 |
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abb9880dc6
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degugging on angle term
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2022-04-13 12:31:23 -06:00 |
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8aa4c5a0e2
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debugging on angle term forces
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2022-04-12 12:53:51 -06:00 |
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d0af0fa456
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turn off terms for both amoeba and hippo
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2022-04-08 16:51:08 -06:00 |
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2d2660487d
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flip signs for forces instead of gradients
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2022-04-08 15:23:17 -06:00 |
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0658844e04
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first working version of fix pitorsion
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2022-03-10 16:00:05 -07:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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095ddbd370
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debugging
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2022-03-08 13:49:47 -07:00 |
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30f62cae09
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energy/virial tallying for UB bonds
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2022-03-08 13:41:16 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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08c5644d68
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fixed bondangle cross term in angle amoeba potential
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2021-12-20 11:35:32 -07:00 |
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7bfc2f2b8f
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angle amoeba with cross-term
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2021-12-16 08:38:23 -07:00 |
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c479d78854
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add stretch-bend cross term
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2021-12-15 16:34:28 -07:00 |
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67f7e44688
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changes to angle and improper amoeba terms
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2021-12-15 11:44:38 -07:00 |
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a2f62ae2db
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angles issue with angle vs anglep
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2021-10-19 16:10:51 -06:00 |
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29d5505f43
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remove debug line
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2021-08-26 15:10:59 -06:00 |
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9c095e8d76
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new AMOEBA package
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2021-08-25 16:29:22 -06:00 |
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