bd5c600608
dump custom, 'typelabel' attribute
...
writing strings to dump files previously was not implemented in general way.
did not refactor to make more general.
NOTE: added value to middle of enum
2024-05-27 23:58:58 -04:00
3b091c0bd4
type label support for dump xyz
2024-05-21 19:35:04 -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
7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
7ecfb77e8d
implement "labelmap write" command
2022-09-03 19:52:07 -04:00
fa1584cc17
add "labelmap clear" command, update docs
2022-09-03 12:38:07 -04:00
2eca1eecdc
initialize LabelMap class through constructor, properly wipe out old data
2022-09-03 10:39:55 -04:00
eb4ce25f03
finish rolling back multiple maps feature
2022-08-09 11:32:29 -04:00
8c8084a027
also remove error list from header file!
2022-08-08 23:23:08 -04:00
83a978d69b
error messages
2021-12-07 23:32:14 -05:00
49cfd6c486
Update the LabelMap to use unordered_map
...
Update the LabelMap to use unordered_map and optimize search of
elements in average constant-time complexity. It also enforce
enforce unique labels.
2021-11-28 18:49:50 -06:00
257a7fe9ca
passing strings by reference
2021-09-03 14:04:05 -05:00
f2e06777de
remove processor rank (me) and use the communicator value (comm->me)
2021-09-03 13:38:14 -05:00
bf223a92b1
update URL
2021-06-07 23:13:55 -04:00
0beac58e21
some file permissions
2021-04-27 15:38:39 -04:00
e21c63192a
relax a requirement
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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
797555b5ce
toward multiple maps
2021-01-28 23:44:02 -05:00
5d2e3b3ecb
direct support for coeff commands
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pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
2021-01-25 20:08:25 -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
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
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
73968fb4d8
prepare for multiple data files
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not yet tested
2021-01-07 20:15:25 -05:00
48e1d202fe
refactor to use read_data local lmap
...
also add errors to enforce order of read_data sections
2021-01-07 10:37:24 -05:00
fef2d178e4
use vector<string> for type label arrays
2020-12-17 14:21:42 -05:00
bc32dfb480
refactor into label_map class
2020-12-16 23:07:58 -05:00
