f1c2a22e2d
more tweaks
2024-04-08 16:25:17 -06:00
dbdcfc5c97
Merge branch 'develop' into general-triclinic
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# Conflicts:
# src/atom.cpp
2024-02-06 19:21:50 -05:00
17f869bf5e
fix issues with reading and writing data files for systems without atom IDs
2024-01-31 20:20:35 -05:00
45372937db
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
a0a21fab64
changes for body particles in general triclinic
2023-11-14 17:03:56 -07:00
4da49c6d85
more updates to doc page and read_data functionality
2023-11-13 15:22:17 -07:00
c7e794146f
initial support for write_data
2023-09-13 10:03:05 -06:00
1ed8dd6906
add general triclinic options to dump custom
2023-09-04 15:26:55 -06:00
57f6526e53
code cleanup
2023-09-02 18:45:37 -06:00
932a080246
tweak comments
2023-08-31 14:45:24 -06:00
db72d4b73a
add general tri options to read and write data commands and Domain class
2023-08-31 14:34:37 -06:00
63c86ccc61
write out and check for unit settings marker in data files
2023-03-31 08:10:50 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
ed0af32fce
properly initialize Atom class member and avoid side effects during write data
2022-09-11 22:11:22 -04:00
34714dba29
improve error messages
2022-09-11 22:10:50 -04:00
363b80f85c
begin unfeaturing multiple label maps feature
2022-08-09 01:01:31 -04:00
78cc471335
update keywords according to docs
2021-11-20 16:51:57 -05:00
a7a8581662
write_data: directly replace types w labels
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allow direct replacement of numeric atom types in Atoms sections with type labels, using new keyword
2021-11-05 23:03:55 -04:00
8d4956046b
Merge branch 'develop' of https://github.com/lammps/lammps into lammps-develop
2021-11-04 21:20:29 -04:00
8bf016eaef
use references when looping over fixes from list
2021-10-25 21:41:57 -04:00
d0416757b7
simplify using new APIs
2021-10-24 18:00:15 -04:00
67ae6eb7b6
Merge branch 'lammps:master' into type-labels
2021-09-30 09:44:18 -04:00
385220fd4b
format changes
2021-09-17 22:50:15 -04:00
b124de3484
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
2021-06-07 22:48:51 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
0beac58e21
some file permissions
2021-04-27 15:38:39 -04:00
1e294111e7
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
2021-04-27 14:46:33 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
4ed57cb757
Merge pull request #2705 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-04-16 17:07:39 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
fab571cf6b
IWYU reported header updates
2021-04-13 00:47:49 -04:00
4f219a94aa
nolabel for write_data
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also bug fixes
2021-01-31 16:37:09 -05:00
797555b5ce
toward multiple maps
2021-01-28 23:44:02 -05:00
739dc46fab
type labels: restart support
2021-01-19 21:52:22 -05:00
d7fb74f0be
multi-data-file support for bond, angles, diheddral, impropers
2021-01-11 16:00:37 -05:00
03b697a6e0
labels: introduce framework for multiple data files
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subsequent data files merge types with first
starting with support for selected atom types sections, will attach small example to PR
2021-01-08 23:22:19 -05:00
d01b19923d
add write_data support, for testing
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also refactor label map initialization, memory cleanup
2021-01-07 23:01:15 -05:00
4a6517fd51
for atom style template only write out the number of types
2020-10-23 21:51:55 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
4c51a8ae57
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
c7c4297cfc
update include handling for commands
2020-09-03 00:51:58 -04:00
18bc389339
print warning, when mixed pair coeffs were set explicitly but are not written in data file
2020-08-04 07:18:48 -04:00
729cc81f31
make more use of utils::logmesg()
2020-07-31 22:16:06 -04:00
60f078a8f9
fix buffer size and format bugs in atom_vec_tri.cpp
2020-07-12 15:46:56 -04:00
5cef86d7b7
add missing MPI call
2020-07-07 21:37:33 -04:00
