1b58a4695b
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
e4dbfee498
replace fmt::print() with utils::print()
2025-01-23 00:11:31 -05:00
38d53877c5
move citeme call(s) to places where labelmaps are used
2024-11-15 11:01:19 -05:00
c6fdd8ddb6
get rid of some non-ASCII characters
2024-09-25 22:01:42 -04:00
9c9fac49d7
Fix reading empty type label string in restart
2024-07-31 13:39:41 +01:00
b459d0c9b9
apply clang-format
2024-07-22 23:58:10 -04:00
def7c40ece
add citeme
2024-05-12 18:40:48 -04:00
a3c0be875e
include-what-you-use updates
2022-12-11 22:46:54 -05:00
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
c7ab8e160a
fix logic bug
2022-09-04 17:43:20 -04:00
26e1b7c44d
add UTF-8 substitution and detection
2022-09-04 06:45:11 -04:00
389c87ab7e
apply utils::is_type() to labelmap command
2022-09-03 23:26:56 -04:00
7ecfb77e8d
implement "labelmap write" command
2022-09-03 19:52:07 -04:00
bb45137b1a
small tweaks to support type labels with single and double quotes. add tests
2022-09-03 19:04:24 -04:00
d43051d07c
allow '#' character in type labels. support also when reading Atoms section
2022-09-03 16:48:39 -04:00
fa1584cc17
add "labelmap clear" command, update docs
2022-09-03 12:38:07 -04:00
e7916a7e18
improve error message
2022-09-03 11:47:06 -04:00
5772547a68
improve input error handling
2022-09-03 11:13:47 -04:00
2eca1eecdc
initialize LabelMap class through constructor, properly wipe out old data
2022-09-03 10:39:55 -04:00
83a978d69b
error messages
2021-12-07 23:32:14 -05:00
ee9ea4f80f
whitespace
2021-12-06 23:08:30 -05:00
0894bc2682
remove duplicate
2021-11-29 07:56:10 -06:00
7559cc0536
Update the labelmap command
...
Update the labelmap command. If a type label already exists for a given
numeric type, it will be overwritten.
2021-11-29 05:36:20 -06:00
78c72ddd31
Update the LabelMap implementation
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Update the LabelMap implementation based on unordered_map.
2021-11-28 18:53:28 -06:00
c4330298e1
enforce unique labels when using labelmap command
2021-11-15 23:24:57 -05:00
5bc399c22b
force unique labels in data file
...
note: not possible to create duplicate label in a second data file (if duplicate, assigns to existing label)
still need to enforce unique labels when using labelmap command
2021-11-07 01:01:41 -04:00
e1b76df161
replace if with switch statement which is more efficient here
2021-09-15 07:08:02 -05:00
6873001fec
minor update, use string for comparison
2021-09-15 07:07:23 -05:00
262b029d10
add a space after comments following LAMMPS convention
2021-09-03 15:01:53 -05:00
257a7fe9ca
passing strings by reference
2021-09-03 14:04:05 -05:00
aeec0f0e86
wrap the lines
2021-09-03 13:42:59 -05:00
f2e06777de
remove processor rank (me) and use the communicator value (comm->me)
2021-09-03 13:38:14 -05:00
cad3a5ca51
minor
2021-09-01 12:57:20 -05:00
83d86f7d69
remove extra white space
2021-09-01 12:55:48 -05:00
5d30b7cc75
correct reverted URL
2021-08-20 11:35:17 -04:00
0beac58e21
some file permissions
2021-04-27 15:38:39 -04:00
e21c63192a
relax a requirement
...
relax requirement that all labels for all interactions must be defined
2021-03-20 22:58:52 -04:00
ffa46ad951
preempt some read/write data file bugs
...
currently, require all type labels (for all interactions) to be defined, if any are, when reading data files
2021-01-31 20:44:19 -05:00
4f219a94aa
nolabel for write_data
...
also bug fixes
2021-01-31 16:37:09 -05:00
b92adfaf6f
pointer and style issues
2021-01-31 14:59:10 -05:00
2ee6e8f582
more docs
...
also, relax I <= J requirement for pair_coeff, as 'required' by type labels
2021-01-30 21:22:49 -05:00
797555b5ce
toward multiple maps
2021-01-28 23:44:02 -05:00
0b4256e67a
valid numeric type strings can include *
2021-01-26 22:55:19 -05:00
5d2e3b3ecb
direct support for coeff commands
...
pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
2021-01-25 20:08:25 -05:00
a0c4fac428
assume type labels begin with letter
2021-01-19 22:56:06 -05:00
739dc46fab
type labels: restart support
2021-01-19 21:52:22 -05:00
e138cf2476
add labelmap command
2021-01-15 21:46:40 -05:00
93c33ac4f4
type label support for molecule files
...
replace types directly for molecule files
2021-01-12 17:52:55 -05:00
03b697a6e0
labels: introduce framework for multiple data files
...
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
