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
8fbc8a7148
make more use of fmtlib and replace fprintf with fputs where possible
2020-07-07 21:34:34 -04:00
e459ee8a58
whitespace fixes
2020-07-07 20:25:59 -04:00
955bff7c4e
add body support, change bonus buf to 1d so can be variable length
2020-07-07 11:34:30 -06:00
7918919d30
enable write_data for atom styles with bonus data
2020-07-06 17:30:45 -06:00
04d7eacc2f
remove .c_str() in several places because it is no longer neede
2020-06-05 16:40:48 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
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# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
439eee3b86
get rid of BIGINT_FORMAT and use std::string.replace() to expand time step in data and restart file names
2020-06-04 21:38:00 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
2c0eeeb976
one more chunk of files in src folder to be cleaned up
2019-07-05 14:43:20 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
0efc3765f8
add warning when writing incomplete data file due to bonus data
2019-02-27 14:57:25 -05:00
4ec05a3389
remove some more trailing whitespace
2018-12-01 08:14:02 -05:00
4d52cb9245
more buffer overflow avoiding through using snprintf()
2018-09-06 09:57:43 -04:00
d8138a5b4c
move enum{IGNORE,WARN,ERROR) into Thermo class and use Thermo:: namespace to reference it
2018-05-09 18:11:31 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
04bd268745
rename noextra flag to nofix
2018-03-04 09:55:44 -05:00
a323147819
noextra option for write_data
2018-03-03 14:28:35 -07:00
