4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
1329603184
Merge pull request #2019 from z-gong/viscosity
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Fix and compute styles for calculating viscosity with periodic perturbation method
2020-05-04 17:42:31 -04:00
48262fd0a9
Merge pull request #2051 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2020-05-04 10:06:45 -04:00
bed6ad4660
manually incorporate fixes for ave/correlate/long from PR #2066
2020-05-04 08:18:56 -04:00
fa2a6d7c6b
replace legacy preprocessor tests for linux with POSIX compliant ones
2020-05-03 01:04:52 -04:00
d5b9948129
extend FreeBSD preprocessor checks to other BSD flavors
2020-05-03 01:00:01 -04:00
795e2cb133
recover compilation of fix imd on FreeBSD
2020-05-02 16:04:01 -04:00
d382db1c76
Merge pull request #2015 from jvita/fix-spline-meam-binning
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Fix spline meam binning
2020-04-30 20:55:49 -04:00
ac45befbb6
Pre-compute 1/h and store
2020-04-30 12:57:59 -05:00
0b02108ba1
add add check to refuse running with 2d systems and document it.
2020-04-30 12:46:16 -04:00
88bf503451
Merge from master
2020-04-30 08:17:05 -06:00
681878aa24
Merge branch 'master' into viscosity
2020-04-28 17:11:04 -04:00
0a96a8c3a5
make check for running under hybrid/overlay compatible with suffix styles
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also improve error message
2020-04-24 21:23:21 -04:00
0545de5137
clean up comments in fix_accelerate_cos.h
2020-04-24 20:23:14 +02:00
cf702c4b1a
fixed a type in README
2020-04-24 20:20:49 +02:00
9266c74370
move fix_accelerate_cos and compute_viscosity_cos to USER-MISC
2020-04-24 15:30:20 +02:00
1a286d5722
Fix repeat of same bug
2020-04-22 16:14:11 -05:00
2493987875
Fix binning bug
2020-04-22 14:33:20 -05:00
dcc074215d
fix inconsistent memory allocate/free
2020-04-20 06:04:33 -04:00
80311891f1
Merge pull request #1874 from akohlmey/generalize-box-change-detect
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Refactor handling of box change information from fixes
2020-04-15 11:14:45 -04:00
209a3fde71
use MY_PI everywhere, not M_PI.
2020-04-13 12:02:53 -04:00
164bf1b60e
Merge pull request #1883 from evoyiatzis/master
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Coulomb pair style with smeared out charges (coul/slater)
2020-03-18 20:52:47 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
8af9d40392
Update DOI resolver
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https://www.doi.org/doi_handbook/2_Numbering.html#htmlencoding
2020-03-12 16:53:24 +09:00
da2e6b2389
small cleaning
2020-03-10 21:55:17 +01:00
21f2ec3a25
Merge branch 'master' into bond/react-new-examples-and-package
2020-03-05 20:08:19 -07:00
275626a1de
re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only
2020-02-26 13:57:11 -05:00
37e6fd1bae
Merge pull request #1901 from stanmoore1/compea_neigh
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Change compute entropy/atom to use occasional neigh list
2020-02-26 10:39:37 -05:00
de9691a751
Update README
2020-02-26 14:06:38 +01:00
5be0f1525a
source files for pair coul/slater
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Source files for long- and short-range coulombic interactions which are smeared with an exponential function (slater-type of smearing)
2020-02-26 14:02:53 +01:00
eb51511ddf
Change compute entropy/atom to use occasional neigh list
2020-02-25 10:48:00 -07:00
f1ad4ed66b
update the internal timeout clock across replica when we stop parallel tempering
2020-02-23 05:09:25 -05:00
c3fc680ccd
apply timeout bugfix to temper variants in USER-MISC
2020-02-23 05:04:21 -05:00
8b92252981
update user-misc readme
2020-02-17 21:42:22 -07:00
ec887b37da
Merge branch 'master' of https://github.com/lammps/lammps into bond/react-new-examples-and-package
2020-02-17 21:34:20 -07:00
5f68f3006f
replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()
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This allows a more specific tracking of whether multiple fixes are
modifying the same box parameter and error out in that case.
2020-02-08 15:12:26 -05:00
25cdcc7592
Merge branch 'master' into fix-dummy
2020-01-22 17:25:52 -05:00
40e0e78abd
import template atom ID check from PR #1822
2020-01-22 15:02:55 -05:00
0623859f36
fix small bug in pair style extep
2020-01-22 11:25:13 -05:00
12de17621f
Merge branch 'master' into collected-small-changes
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# Conflicts:
# doc/src/Commands_fix.rst
2020-01-20 16:59:42 -05:00
7766b29c97
replace strncmp by strcmp
2020-01-20 21:54:29 +01:00
3ccab876f7
fix string length for strncmp
2020-01-20 18:16:20 +01:00
8ed271f16f
change mode of propel/self to quat instead of quaternion
2020-01-20 17:41:20 +01:00
0bed348073
fix typo
2020-01-20 07:17:39 -05:00
019e269ed9
silence compiler warning
2020-01-20 07:12:22 -05:00
3ff49dfd59
avoid segfault when using per-particle masses
2020-01-20 07:12:12 -05:00
074e18d9cb
fix one more whitespace issue
2020-01-19 13:34:21 -05:00
0471d211a2
remove dead code and silence compiler warnings
2020-01-19 13:33:16 -05:00
5e740c9cc5
documentation and examples cleanup for fix propel/self
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- rename example folder
- remove .txt format docs
- remove obsolete fix active sources
- update readme in src/USER-MISC
- replace non-ASCII characters and fix spelling issues
2020-01-19 13:29:52 -05:00
f4d9715cc7
make code follow LAMMPS conventions more closely and do some cleanups
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- remove tabs and trailing whitespace
- remove references to atom style body, since code only works with ellipsoid
- adjust function names and tests for requirements to be more obvious and work correctly in parallel
- remove rather specific debug code
- remove non-essential c++11 features
- refactor, correct, and simplify parsing of types keyword arguments
2020-01-19 13:07:54 -05:00
