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ad few more manual updates of outdated, mistyped or no longer available URLs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
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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()
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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
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- 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
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- 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
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- 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
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- 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
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Conflicts:
src/SPIN/neb_spin.cpp
2019-07-30 09:14:49 -06:00
c5b7a36eeb
Commit JT 072619
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- 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
9f08b1c316
finalize merge
2019-05-27 16:43:06 +02:00
a726362888
Commit JT 032519
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- adding all min files into new branch
- preparing branch for pull request of spin minimizer
2019-03-25 12:57:42 -06:00
beb9cf6ead
Correct default value for tmax
2018-09-14 18:17:57 +02:00
69860a7944
Merge branch 'master' into adaptglok
2018-08-13 10:59:36 +02:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
f586d7c197
Merge remote-tracking branch 'upstream/master'
2018-03-21 18:06:06 +01:00
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
0966e14e73
more changes to rRESPA neighbor lists
2017-10-17 17:33:01 -06:00
00bbe7c612
New stopping criterion based on v.f number. Timestep reset moved to min.*
2017-09-06 11:57:29 +02:00
a296c43d78
flag to control the initial delay for dtshrink
2017-09-01 20:49:32 +02:00
0d901e8535
Final polish of boxrelax. Updated documentation.
2017-08-16 20:01:16 +02:00
6345e6b760
Finalized boxrelax option
2017-08-16 16:54:49 +02:00
a2cf4e98b7
partially adding boxrelax
2017-08-16 11:48:41 +02:00
a438d2c856
Removing relaxbox code. Cleanup of the code. Add some parameter check. Improved documentation.
2017-08-15 17:02:58 +02:00
d156263f54
Add relax_box function. Adapted documentation.
2017-08-11 13:39:13 +02:00
