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76f43f4c57
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Merge pull request #2440 from evoyiatzis/bond_gaussian
Bond & angle styles gaussian
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2020-11-29 10:13:51 -05:00 |
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62f5f3a3b8
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fix whitespace
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2020-11-27 15:17:39 -05:00 |
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5af15984e5
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fix typos and remove false false positive
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2020-11-27 15:16:32 -05:00 |
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35f2c9bdf2
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Several improvements to capabilities and build.
- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
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2020-11-26 12:40:28 -07:00 |
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2bb05d6f89
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Minor edits in Developer_unittest.rst
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2020-11-25 17:08:39 -05:00 |
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d5d151f34d
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complete first draft of unit test documentation
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2020-11-25 16:51:44 -05:00 |
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2868f37304
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update keyword summary
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2020-11-25 16:51:43 -05:00 |
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f0e4f9932f
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whitespace fixes
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2020-11-25 16:51:43 -05:00 |
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7f6638b681
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more unittest docs
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2020-11-25 16:51:43 -05:00 |
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583d3823d8
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address spelling issues
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2020-11-25 16:51:42 -05:00 |
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a8275e0e51
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fix issues with compute stress/atom docs
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2020-11-25 16:51:42 -05:00 |
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2b6c995e12
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more unittest docs
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2020-11-25 16:51:42 -05:00 |
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bbe50ab5c1
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more documentation for adding unittest
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2020-11-25 16:51:42 -05:00 |
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27144ce0dd
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more details about mass and time units when using reduced units
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2020-11-25 16:51:42 -05:00 |
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a8b60848c3
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small updates.
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2020-11-25 16:51:41 -05:00 |
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36ae363b8b
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Start section in the programmer guide describing how to add unit tests
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2020-11-25 16:51:41 -05:00 |
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800fb167f4
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fix small render issue
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2020-11-25 16:51:41 -05:00 |
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f2dca6d08e
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complete integration into document build and add a few format fixes
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2020-11-25 16:12:27 -05:00 |
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5e75b8d58c
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Merge branch 'master' into jstewa-snl/master
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2020-11-25 16:04:38 -05:00 |
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4bf7ba5016
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address documentation link, spelling, and characterset issues
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2020-11-25 15:57:18 -05:00 |
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abdfcceab2
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Merge branch 'master' into bond_gaussian
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2020-11-25 15:50:54 -05:00 |
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ec662a41de
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Merge branch 'master' of github.com:lammps/lammps into kk_reax_tweaks
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2020-11-25 10:38:07 -07:00 |
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79be140633
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move doc file to correct dir
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2020-11-25 08:12:57 -07:00 |
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1a2911c883
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Merge pull request #2420 from rbberger/mpi_tests
Add MPI-enabled unit tests (C/C++ only)
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2020-11-23 10:35:55 -05:00 |
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b8d821e1f9
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Merge pull request #2481 from lammps/energy_virial_constants
Introduce enums for energy and virial flags
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2020-11-23 10:35:20 -05:00 |
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371b1a80e3
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add support for '-in none' for multi-partition runs from the library interface
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2020-11-19 18:58:21 -05:00 |
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9306f8a905
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Merge pull request #111 from lammps/master
rebase
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2020-11-19 15:29:08 -05:00 |
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aa129bc218
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bond/react: update doc terminology
change 'bonding atoms' to 'initiator atoms'
(bonds need not form or break between initiator atoms)
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2020-11-19 13:29:55 -05:00 |
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96db39f08b
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Merge pull request #2450 from jrgissing/molecule-custom_id_order
molecule: use user-provided IDs in molecule files
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2020-11-18 17:52:16 -05:00 |
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0876684780
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energy/virial flags with CENTROID enum
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2020-11-18 12:17:14 -07:00 |
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7507773ead
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Merge pull request #2441 from stanmoore1/kk_fix_shake
Add Kokkos support for fix shake and forward comm on Device for fixes
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2020-11-18 11:17:57 -05:00 |
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898ffc7d80
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Merge branch 'master' into reset-invalid-image-flags
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2020-11-18 10:36:54 -05:00 |
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337d47ca6c
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update docs
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2020-11-17 22:46:42 -05:00 |
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6ff269b1eb
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Kokkos ReaxFF tweaks
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2020-11-16 15:49:37 -07:00 |
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145d688fa4
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clairfy docs
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2020-11-16 15:09:17 -05:00 |
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c3b9a30b8a
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Minor fix for molecular DOF calculation. Update doc.
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2020-11-16 17:23:53 +01:00 |
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d287e11610
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clarify docs
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2020-11-14 16:04:39 -05:00 |
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8e3a556461
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Merge pull request #109 from lammps/master
rebase
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2020-11-14 13:52:16 -05:00 |
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af785039f4
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Update docs for TGNH
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2020-11-14 17:08:26 +01:00 |
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aadc668771
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Fix pair_spin_exchange doc page title
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2020-11-12 11:04:11 -05:00 |
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3991f704e1
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Fix whitespace errors
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2020-11-12 10:42:09 -05:00 |
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724a9978c8
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Merge branch 'master' into exchange-biquadratic
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2020-11-12 10:39:10 -05:00 |
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b3181a1fa3
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Merge pull request #2476 from akohlmey/download-libyaml
Add CMake code to download and compile a suitable version of libyaml in case it is not found locally
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2020-11-12 10:25:39 -05:00 |
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edb09b8bdd
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Merge pull request #2474 from GenieTim/master
Fix typos in documentation
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2020-11-12 10:25:22 -05:00 |
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39bc47a4da
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Fix inconsistent formatting in Error & Warning doc
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2020-11-12 13:35:04 +01:00 |
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20159fff23
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reformulate section about resetting image flags and add reference to change_box command
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2020-11-11 17:01:56 -05:00 |
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a96cb43957
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Merge branch 'master' into reset-invalid-image-flags
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2020-11-11 16:15:11 -05:00 |
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64cc0adb9e
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bond/react: add new reference
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2020-11-11 13:27:34 -05:00 |
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2c6ccf0d0f
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update docs for download and compilation of yaml sources
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2020-11-10 18:04:00 -05:00 |
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4be2a99977
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Fix casing of the word GitHub
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2020-11-10 14:20:52 +01:00 |
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