0f792b0434
cast return value to void to indicate that we want to ignore the result
2024-08-13 12:36:43 -04:00
5b80899fa4
simplify and avoid direct access to the list of computes in Modify
2024-01-21 11:50:17 -05:00
62ea874d9d
Add more error checks to Kokkos minimize
2023-10-19 08:02:11 -06:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
8800adf1cd
fully integrate ABC-FIRE and make it a min_modify option
2023-01-10 16:20:00 -05:00
f88bfbb6af
use enumerators for symbolic constants to flag integrator and linesearch styles
...
also a small update to error, warning, and info output
2023-01-09 13:32:04 -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
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
0c9964dd0e
accept 'neigh_modify every 1 delay 0' regardless of "check" setting
...
downgrade the "WARNING" message to a regular output
(and thus be less confusing to new LAMMPS users).
2022-08-11 07:54:36 -04:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
2e362b1f3f
use get_(fix|compute)_by_id() instead of find_(fix|compute)()
2021-10-20 06:56:46 -04:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
5a6c1abeed
dead code removal
2021-09-17 22:53:59 -04:00
68c15ebf04
refactor/simplify code due to changes in Modify
2021-08-07 10:09:06 -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
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
f6a1352be3
Update remaining lines
2020-11-16 16:23:30 -05:00
251dcdf8a2
Make use of ENERGY_ and VIRIAL_ constants
2020-11-16 15:33:15 -05:00
dd23db9369
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
6b2a98b537
ad few more manual updates of outdated, mistyped or no longer available URLs
2020-10-21 17:19:33 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
89d60afb91
make certain alpha_final is initialized
2020-10-14 04:51:51 -04:00
774ac8b2d9
avoid overflow of per-local-atom computation
2020-10-01 09:49:28 -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
a4a1f7e848
more IWYU cleanup
2020-09-02 23:49:17 -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
3cd1341e64
make more use of convenience functions for adding fixes and computes
2020-06-28 18:57:22 -04:00
f2a4d12f7e
more output simplification with fmtlib, std::string, and utils::logmesg()
2020-06-25 23:48:17 -04:00
73c6171ad6
get rid of BIGINT_FORMAT and use utils::logmesg()
2020-06-05 08:19:45 -04:00
f159c57f08
Adding square roots to inf norm instances in min.cpp
2020-04-13 08:15:59 -06:00
51e3f9dcda
Commit JT 033020
...
- modified all spin pairs (match nve)
- correct doc min_modify
- correct code max norm (square values)
- added draft nvt validation
2020-03-30 08:09:11 -06:00
c732ccc0f8
remove trailing whitespace
2020-01-30 17:02:06 -05:00
489b7eb2a2
Merge branch 'master' into adaptglok
2019-11-27 11:12:00 -05:00
549c8ee734
Renamed: adaptglok -> fire2
2019-10-24 14:11:16 +02:00
0067a5b0fe
add support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and min.cpp to indicate centroid atomic stress computation
2019-10-04 17:34:15 +09:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
661238f627
try to fix code processing norms for minimizers that looked incorrect
2019-10-14 16:40:24 +02:00
d9306a5865
Commit JT 092419
...
- added inf norm option
2019-09-24 13:58:56 -06:00
a31aa5debc
Merge branch 'master' of github.com:alxvov/lammps into OSO
2019-09-23 14:22:26 -06:00
bc0ff0db61
Commit2 JT 092319
...
- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
2019-09-23 13:48:33 -06:00
56e1a05287
Commit JT 092319
...
- modified norm input in min_modify
- corrected doc/src/min_modify.txt
- added expression of the norms
- added a min max method in src/min.h
2019-09-23 11:12:31 -06:00
de78e309cf
Resolved merge conflict by accepting incomming changes
2019-09-19 15:59:38 +02:00
02e6ce32ea
Add Kokkos version of minimize
2019-08-28 09:41:15 -06:00
b5621b2c90
Merge branch 'master' of github.com:alxvov/lammps into OSO
...
Conflicts:
src/SPIN/neb_spin.cpp
2019-07-30 09:14:49 -06:00
c5b7a36eeb
Commit JT 072619
...
- added a min_style option for norm type (euclidean or Max)
- adapted and tested spin minimizers
- adapted (net tested) regular minimizers
2019-07-26 17:33:49 -06:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
c2e4009106
Remove option relaxbox from adaptglok: wrong behavior with non-P boundaries. Code cleanup.
2019-05-29 10:37:53 +02:00
