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c7996b506a
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make use of Compute::is_initialized() and Compute::init_flags()
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2023-07-20 20:31:48 -04:00 |
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36cac1e83d
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make sure the field_data vector size always matches the size of the keywords vector
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2023-06-08 12:45:41 -04:00 |
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491e152289
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add API to library interface to access last thermo data
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2023-06-07 16:21:01 -04:00 |
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620cca34d4
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add accessor to nfield, make certain field types are initialized early
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2023-06-07 15:19:13 -04:00 |
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b81b1f5ecc
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switch dump yaml/netcdf thermo output to use new caching API. remove old API.
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2023-06-06 22:40:13 -04:00 |
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49ac79fcdd
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change error checks for computes that are not current
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2023-05-08 08:55:40 -06:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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b30ce3ff32
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next round of IWYU updates
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2022-12-12 01:07:46 -05:00 |
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27a93f12d5
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simplify and make test more specific
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2022-10-31 15:00:37 -04:00 |
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39a6a27066
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Replaced "not" with "!" and "and" with "&&" (Windows builds?)
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2022-10-30 18:25:16 -05:00 |
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745f90cb71
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merged conflicts in thermo.cpp
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2022-10-30 14:34:43 -05:00 |
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248b7383c7
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Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
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2022-10-24 15:50:50 -04:00 |
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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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7c5128881e
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fix bug in thermo_modify format column check
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2022-10-14 04:49:08 -04:00 |
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d5757a976e
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Made bug fix for format consistent with colname
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2022-10-06 21:54:59 -05:00 |
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3b292cd50a
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Fixed bug in thermo_modify and made 2*4 and such work for format fields
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2022-10-06 18:08:06 -05:00 |
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7bba3c516f
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avoid excess string copy in auto loops
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2022-09-01 16:02:32 -04:00 |
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0b047ba22b
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improved error messages in fix_addforce,fix_indent,fix_setforce,fix_temp_rescale,fix_wall_reflect and thermo.cpp
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2022-08-16 20:33:22 +08:00 |
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8e6b0425f7
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apply clang-format
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2022-05-14 18:01:34 -04:00 |
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cfc4dcea3d
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must quote keyword data to avoid issues parsing the YAML data
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2022-04-28 07:34:23 -04:00 |
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69d9c5187e
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refactor group access, enable and apply clang-format
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2022-04-15 15:29:43 -04:00 |
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ce67cb0ca1
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first stab at implementing dump_modify colname
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2022-04-01 07:41:13 -04:00 |
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4042a52db1
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rename header keyword to colname
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2022-03-31 21:58:35 -04:00 |
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e3611c5d73
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add support for custom keywords with thermo output
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2022-03-31 17:26:46 -04:00 |
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a208f1fc39
|
minor tweak to one style thermo output for keeping columns straight
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2022-03-23 10:48:15 -04:00 |
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4c1a6d7ecf
|
tweak settings for thermo style "one"
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2022-03-21 14:44:07 -04:00 |
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74103b141a
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enable and apply clang-format
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2022-03-19 18:03:29 -04:00 |
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a4d2062865
|
reduce redundant code with helper functions and simplify by using std::string
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2022-03-19 18:01:12 -04:00 |
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f5ebfbf90b
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refactor thermo output processing and add new yaml thermo style
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2022-03-19 16:39:09 -04:00 |
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a9eae51d27
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print name of non-existent compute/fix/variable in error message
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2022-03-05 14:31:24 -05:00 |
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a2ff443838
|
Use utils::flush_buffers() in error.cpp and thermo.cpp
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2022-02-04 18:00:47 -05:00 |
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2e362b1f3f
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use get_(fix|compute)_by_id() instead of find_(fix|compute)()
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2021-10-20 06:56:46 -04:00 |
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f80259dfae
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some applications of the new function
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2021-09-19 19:05:40 -04:00 |
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ea34571da1
|
avoid 32-bit integer overflow
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2021-09-07 01:12:24 -04:00 |
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2eff15d1e6
|
move data type enum to header so it can be used in dump netcdf
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2021-07-18 17:41:14 -04:00 |
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b8236c6402
|
improve error messages by printing unrecognized property
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2021-06-08 11:19:21 -04:00 |
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09c19a936b
|
update URLs in source code and manual
|
2021-05-24 14:18:20 -04:00 |
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d8291eea7b
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Merge branch 'master' into prepare-clang-format
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
|
2021-05-11 21:49:48 -04:00 |
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d1941392d3
|
disable clang-format for all existing .cpp files (for now)
|
2021-05-05 23:53:38 -04:00 |
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22e93468d6
|
simplify code by appling varargs messages and warnings
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2021-05-05 18:19:12 -04:00 |
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92058b32ea
|
must use Error::message() to print the warning about suppressed warnings
|
2021-05-05 16:55:59 -04:00 |
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9f4da1128b
|
remove optional logflag argument from Error::message() and Error::warning()
|
2021-05-05 16:02:51 -04:00 |
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6145412bd8
|
fix logic bugs
|
2021-05-05 14:48:33 -04:00 |
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f0cc70b29a
|
implement "thermo_modify warn" to control amount of warnings
|
2021-05-03 14:21:16 -04:00 |
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e9e0bb71b6
|
Use varargs version of Error:all() and Error::one() where applicable
|
2021-04-25 21:30:51 -04:00 |
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42895ac6df
|
Merge pull request #2654 from akohlmey/collected-small-changes
Collected small changes
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2021-03-16 19:34:54 -04:00 |
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cf19197f79
|
revert change causing memory corruption. we need extra space in the allocated string buffer.
|
2021-03-16 10:03:22 -04:00 |
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2f8770971c
|
make use of utils::strdup() and simplify
|
2021-03-16 01:17:10 -04:00 |
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8c4918457f
|
consistently compare atom->molecular against enumerator constants
|
2021-03-14 01:25:22 -05:00 |
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