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
...
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
...
this fixes #2673
2021-03-19 10:06:02 -04:00
42895ac6df
Merge pull request #2654 from akohlmey/collected-small-changes
...
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
...
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
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
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
d7fb74f0be
multi-data-file support for bond, angles, diheddral, impropers
2021-01-11 16:00:37 -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
73968fb4d8
prepare for multiple data files
...
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
a0911b7563
read_data: add bond, etc. label sections
2020-12-16 17:00:05 -05:00
af1e96c6df
generalize read typelabel function
...
will greatly reduce code # of lines
2020-12-16 12:43:17 -05:00
e4c7ec6933
read_data: add atomtypelabels section
...
type labels for atoms
2020-12-16 12:26:31 -05:00
955da06aca
avoid segfaults with non-template atoms when reading data files
2020-10-26 23:02:24 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
c01ff34785
we must initialize the number of types with any "extra" values
...
so far, the "extra" value will only be applied if the "types" line is
present in the header. if not, the "extra" value is ignored. now will
first apply this and then lets it be overwritten in case a "types" line
is present in the header.
2020-10-11 23:26:35 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
326d9f398c
Merge branch 'master' into iss2345
2020-09-15 14:06:16 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
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
16d2fef5ad
add check that shrinkwrap boundaries are not use when reading a data file while a MSM kspace style is defined
2020-09-12 11:06:20 -04:00
