2a06484511
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master2
2021-08-20 10:53:04 -04:00
034c337aaf
reformat
2021-07-16 12:05:45 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
1dc25b0e10
rename USER-OMP to OPENMP
2021-06-29 17:48:22 -04:00
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
0beac58e21
some file permissions
2021-04-27 15:38:39 -04:00
1e294111e7
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
2021-04-27 14:46:33 -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
fe063b27c7
silence compiler warnings
2021-04-23 15:51:16 -04:00
2e5079371a
must delete command explicitly now
2021-04-14 07:26:34 -04:00
75579fc100
take advantage of having the common Command base class to unify code paths
2021-04-14 07:05:00 -04:00
c16e4f241f
replace "leaky" call to putenv() with setenv() on non-windows platforms
2021-04-09 20:37:01 -04:00
a69c5a5cae
fix bugs in shell putenv and getenv style variables. add more unit tests.
2021-04-09 20:19:04 -04:00
0b73ab96d2
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
5ba57fdd44
forgot to delete this line
2021-03-17 00:21:40 -04:00
2dc0b70575
simplify some more code by using utils::strdup()
2021-03-17 00:10:01 -04:00
423772b1fa
avoid strtok() when processing the "partition" command
2021-03-11 06:46:40 -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
e3a6afe1ab
labelmap map/assign docs
2021-01-29 23:38:25 -05:00
f6fe554b47
basic support for auxiliary label maps
...
can be created with labelmap via mapID keyword
referenced like mymapID::C
where C is an atom type, for example
2021-01-29 22:38:33 -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
0b4256e67a
valid numeric type strings can include *
2021-01-26 22:55:19 -05:00
a119164496
add utf-8 check, substitution, and warning to Input::parse() function
2021-01-25 20:53:59 -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
96fa85f61c
alternate implementation of pair/only option (for KOKKOS and GPU)
2020-12-17 22:39:36 -05:00
371b1a80e3
add support for '-in none' for multi-partition runs from the library interface
2020-11-19 18:58:21 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
26ad664079
Avoid string duplication and remove memory leak
2020-09-25 13:44:28 -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
2f3c73217b
detect if dt has been changed from default and print warning if reset by units command
2020-09-15 10:50:44 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
...
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
9f4a991fc5
move over doxygen comments for a few LAMMPS classes
2020-09-08 16:36:29 -04:00
a4a1f7e848
more IWYU cleanup
2020-09-02 23:49:17 -04:00
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
741a1d1fc9
move Input::expand_args() to utils::expand_args()
2020-08-29 18:32:10 -04:00
