ece2433208
use utils::strdup() for duplicating strings
2021-03-15 17:55:19 -04:00
7a934eac37
use constexpr instead of define for better typechecking
2020-12-22 10:40:28 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
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Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -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
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
304d6876f4
a few bug fixes for support for multi and triclinic in CommTiled
2020-08-05 15:44:02 -06:00
d7efa8d523
don't do zero byte allocations
2020-07-09 09:26:25 -04:00
f59e391713
avoid leaking empty allocations
2020-07-08 20:10:40 -04:00
9a268da7de
remove unneeded typecasts and use fmt::print() instead of fprintf()
2020-07-07 20:53:42 -04:00
4c67822e6b
remove unneeded typecasts
2020-07-07 20:27:01 -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
a0157f8063
use fmtlib consistently when writing data files
2020-07-05 17:16:58 -04:00
5d1d406e01
must initialize ngrow in the constructor
2020-06-23 11:02:57 -04:00
516a31796e
need to move destruction of base per-atom properties back to atom.cpp so we don't leak memory in read_restart and don't crash with replicate
2020-06-22 23:12:11 -04:00
198258766d
ensure that per-arrays are only freed if the last atom style instance is deleted
2020-06-22 18:59:09 -04:00
4a447f1809
move deleting all array data associated with an atom style to AtomVec base class destructor
2020-06-19 12:31:31 -04:00
547137f737
remove unused code
2020-06-17 23:48:09 -04:00
d990c1e7c0
simplify through using {fmt}
2020-06-17 01:25:22 -04:00
32c1dcf44f
improve match for "id" first checks
2020-06-17 01:25:06 -04:00
db469b5cfd
plug memory leak in AtomVec classes
2020-06-17 01:24:36 -04:00
55089df679
add a few missing typecasts
2020-06-12 07:01:32 -04:00
81d937ee97
Performance optimization of Tokenizer
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Reduces string allocations and removes std::vector from Tokenizer
Most processing now happens on-demand.
2020-06-11 00:22:04 -04:00
e5f937388a
fix bugs with reading restart files when using -DLAMMPS_BIGBIG
2020-06-07 22:14:51 -04:00
864103f93e
fix cut-n-paste bug that crashed LAMMPS on reading molecular data files with -DLAMMPS_BIGBIG
2020-06-07 21:35:06 -04:00
cee7cd5fe9
consolidate enumerator for per-atom array data types
2020-06-07 11:44:42 -04:00
c02c352ca2
use {fmt} to write out atomic data
2020-06-04 21:56:00 -04:00
2710a22574
Merge branch 'master' into tokenizer
2020-05-28 07:33:10 -04:00
e2765a5c49
silence compiler warnings about unused arguments and variables and alike
2020-05-27 12:55:59 -04:00
3d567c14ef
Revert changes to be more C-like for Steve
2020-05-20 18:00:01 -04:00
807130c771
Replace AtomVec::tokenize and use Tokenizer
2020-05-20 15:50:10 -04:00
dc74fac4d3
silence compiler warning
2020-05-15 20:04:49 -04:00
0ab3ebbac0
improve readability
2020-05-11 13:31:47 -04:00
822c7c5ca1
elimitate nthreads member, change threads from int to bool and determine number of threads dynamically
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this fixes #2081
2020-05-11 10:57:27 -04:00
987bff27d4
fix issues in AtomVec refactoring detected by compiler warnings
2020-05-10 14:05:32 -04:00
18c77db8c3
Add Kokkos vel methods
2020-05-07 15:16:17 -06:00
5db1e4fe8d
Initialize variables since Kokkos doesn't call setup_fields
2020-05-07 13:19:12 -06:00
d69009ac45
Fix pointer delete issue with Kokkos package
2020-05-07 11:10:09 -06:00
adc04f87f6
whitespace fixes
2020-05-01 08:24:24 -04:00
ecd3652f61
update to current master
2020-04-30 11:57:17 -06:00
f560cd6dd5
make certain, the molecular flag is always initialized
2020-03-21 01:08:09 -04:00
d34f9af291
fixed bug with writing of data file velocities
2020-01-30 14:27:45 -07:00
646dc83394
remove trailing whitespace
2020-01-21 15:46:28 -05:00
90ff2eb6c9
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
ccc8f29d60
added support for USER-AWPMD package
2019-12-18 12:04:37 -07:00
