9b172d66f8
recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
2022-09-10 12:50:45 -04:00
7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
b4410fa72a
Merge branch 'develop' into type-labels
2022-09-09 16:31:38 -04:00
8775e8cc14
improve error message for general atomID and atom type check
2022-09-09 00:40:58 -04:00
26e1b7c44d
add UTF-8 substitution and detection
2022-09-04 06:45:11 -04:00
2307436b76
improve flow of control and remove redundant checks
2022-09-03 10:40:17 -04:00
363b80f85c
begin unfeaturing multiple label maps feature
2022-08-09 01:01:31 -04:00
4703431768
fix merge commit take3
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and actually test it
2022-08-08 23:18:54 -04:00
c005a3d30d
fix merge take2
2022-08-08 17:58:58 -04:00
f9717049b1
Merge branch 'develop' into type-labels
2022-08-08 17:16:50 -04:00
a74f64a737
do not allow per-atom arrays to shrink
2022-06-02 12:55:47 -04:00
500a3426ed
"stringify" and "vectorize" per-atom data handling in Atom class
2022-04-14 11:31:20 -04:00
b16d48aa41
"stringify" and "vectorize" processing of per-atom attributs in AtomVec classes
2022-04-14 11:06:10 -04:00
d6f7570d57
avoid redundant use of boolean literals
2022-04-10 20:47:31 -04:00
e13a70ad2f
Merge branch 'develop' into type-labels
2022-03-23 01:08:35 -04:00
8d53cd1e5d
modernize parsing of Velocities section of data files
2021-12-30 19:14:09 -05:00
7f2b505df3
apply utils overloads
2021-12-30 11:14:48 -05:00
64d6a2fd1f
modernize parsing of the Atoms section
2021-12-29 20:24:27 -05:00
062b880661
write_data: bond, etc. direct label support
2021-11-06 00:12:13 -04:00
a7a8581662
write_data: directly replace types w labels
...
allow direct replacement of numeric atom types in Atoms sections with type labels, using new keyword
2021-11-05 23:03:55 -04:00
9952526724
allow type labels for atom types in data file
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allow strings for atom types in Atoms section!
bonds, etc. will be more elegant
2021-11-05 01:30:21 -04:00
cc7538e7b9
fix cut-n-paste bug in AtomVec class
2021-06-22 13:14:24 -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
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
b15a813a59
Avoid manual new / delete[] in AtomVec::Method
2021-04-15 18:46:59 -04:00
7300e5c4bd
Use C++ for AtomVec::Method
2021-04-15 18:33:21 -04:00
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
