76eb4f8057
Update the implementation & typelabels interface
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Update the typelabels interface in the code and update the
LabelMap use based on class changes.
2021-11-28 18:55:55 -06:00
5bc399c22b
force unique labels in data file
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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
049895b3e4
correct merge conflict
2021-11-05 01:11:08 -04:00
8d4956046b
Merge branch 'develop' of https://github.com/lammps/lammps into lammps-develop
2021-11-04 21:20:29 -04:00
adf1beea74
add mechanism to check for known data file section names
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using this mechanism we can reject custom section names that will
conflict with existing section names and thus avoid misleading errors.
apply this also to fix property atom, where the section name is
determined by the fix ID.
in addition, allow to specify NULL as section name, which will use
the fix ID.
2021-10-28 14:23:27 -04:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
f4851e9103
change check for reset image flags to print messages only once per data file
2021-10-13 21:54:18 -04:00
6a9bb577cf
rename "zip" functions to "compress" functions. update related docs
2021-10-07 12:38:11 -04:00
ec1a55b35b
use platform code for reading/writing of compressed text file via a pipe
2021-10-06 15:04:48 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
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this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
67ae6eb7b6
Merge branch 'lammps:master' into type-labels
2021-09-30 09:44:18 -04:00
973cf017a9
do not call memset on a null pointer
2021-09-24 15:32:59 -04:00
f7bd07b3e6
whitespace
2021-09-18 17:03:03 -04:00
c63d6ce790
minor update
2021-09-15 07:07:48 -05:00
ee166cbe85
remove extra white space
2021-09-01 13:15:41 -05:00
edfac22f39
memory leak
2021-08-28 15:56:14 -04:00
2a06484511
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master2
2021-08-20 10:53:04 -04:00
9470a0eeb6
clarified doc pages for fix property/atom and read_data
2021-08-19 11:34:25 -06:00
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
a9ff9312d6
Merge remote-tracking branch 'origin/master' into varargs-log-error-functions
2021-04-28 18:13:31 -04:00
7b1b57aa9b
rename utils::fgets_trunc_nl() to utils::fgets_trunc()
2021-04-27 18:32:51 -04:00
15cff295c0
change read_data to use new utility function
2021-04-27 16:14:08 -04:00
0beac58e21
some file permissions
2021-04-27 15:38:39 -04:00
0d1270112f
rebase
2021-04-27 15:35:10 -04:00
1e294111e7
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
2021-04-27 14:46:33 -04:00
18215ff3e7
Merge remote-tracking branch 'origin/master' into more-unit-tests
2021-04-26 14:48:14 -04:00
6b04ebd617
Merge branch 'master' into varargs-log-error-functions
2021-04-26 13:27:58 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
7e7a448a08
remove the old versions of the utility function and use the new
2021-04-24 21:33:36 -04:00
6943a3da35
must check if file is readable before changes to internal data
2021-04-24 07:12:45 -04:00
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
1ca38db9df
simplify and avoid temporary buffers when piping to/from gzip
2021-04-07 23:26:21 -04:00
2e86cb4176
for atom style template number of bonds does not depend on newton_bond
2021-03-30 15:33:11 -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
b9bc226e39
save style names alongside the classes when using read_data nocoeff
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this fixes #2673
2021-03-19 10:06:02 -04:00
42895ac6df
Merge pull request #2654 from akohlmey/collected-small-changes
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Collected small changes
2021-03-16 19:34:54 -04:00
5d5fc4a04d
simplify by using utils::strdup()
2021-03-16 08:56:52 -04:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
e6def05178
refactor parse_coeffs() function to avoid calling strtok()
2021-03-13 18:09:36 -05:00
882b221a17
rename arg,narg,maxarg to avoid shadowing in command() function
2021-03-13 17:35:49 -05:00
ffa46ad951
preempt some read/write data file bugs
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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
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also bug fixes
2021-01-31 16:37:09 -05:00
b92adfaf6f
pointer and style issues
2021-01-31 14:59:10 -05:00
8e255f619b
compiler issues
2021-01-29 19:12:26 -05:00
797555b5ce
toward multiple maps
2021-01-28 23:44:02 -05:00
a0c4fac428
assume type labels begin with letter
2021-01-19 22:56:06 -05:00
