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
18bc389339
print warning, when mixed pair coeffs were set explicitly but are not written in data file
2020-08-04 07:18:48 -04:00
b29b3d52f6
initial implementation of automated unit conversion.
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this includes a tester program and implementation into pair style tersoff
2020-06-22 17:57:05 -04:00
6274234376
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
f8ad7cc90f
refactor fix for detecting intel pair styles in hybrid pair styles
2020-01-07 15:09:50 -05:00
e44c394680
pairwise -> two-body for clarity in appropriate comments
2019-11-13 19:48:52 +09:00
6b94126f67
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
3258a14923
initial support for par-atom centroid virial in pair styles
2019-11-11 18:46:59 +09:00
9a849a4d4f
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
9477df4244
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
f86d2c9934
read/write settings in restart files for bonded hybrid styles
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this allows to properly restart table styles, which require
additional settings unlike all other bonded styles.
2019-07-25 07:55:39 -04:00
226e68a784
Rename Pair::pairTensor() => Pair::hessian_twobody()
2019-07-12 22:42:23 -04:00
ef1b62a422
rename single2nd => single_hessian
2019-07-01 20:44:03 -04:00
84e156d380
first batch of changes suggested by using include-what-you-use tool
2019-06-27 09:14:36 -04:00
87e6fda820
Merge remote-tracking branch 'upstream/master'
2019-06-19 18:52:47 -04:00
622cfd5718
Add single2nd_enable flag for Pair
2019-06-14 14:12:09 -04:00
db3de8a31b
rename Pair::single to single2nd
2019-06-14 13:48:31 -04:00
8858846e39
Unbreak pair.h
2019-06-10 17:13:16 -04:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
26c40a262d
Merge remote-tracking branch 'upstream/master'
2019-03-29 11:46:28 -04:00
2fa6e913ef
Merge branch 'master' into gran_mods
2019-03-28 11:46:44 -04:00
5210c4c3a4
cosmetic reformatting of new GRANULAR files
2019-03-27 16:58:14 -06:00
de893c8cdd
Merge remote-tracking branch 'upstream/master'
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Conflicts:
doc/src/compute.txt
2019-03-27 10:05:04 -04:00
b2a7205abe
re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp
2019-03-25 11:31:23 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
29dcdec875
Separated templated pair granular from pair granular/multi
2019-01-10 16:53:50 -07:00
b34dac41c2
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
3367a408b2
Add single2 method to Pair that can compute and return the Hessian matrix
2018-11-08 12:03:24 -05:00
c37deebffa
Adding full hybrid support to USER-INTEL package and fixing bug with EAM parameter initialization.
2018-10-11 05:12:00 -07:00
cf1d421e10
Commit JT 082318
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- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
2018-08-23 15:18:30 -06:00
5e287033f7
Commit1 JT 081618
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- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
2018-08-16 10:13:18 -06:00
cf3095e938
document restartinfo bug message, add check to Pair::write_restart as well
2018-05-31 19:02:03 -04:00
6226ec8831
import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h
2018-05-10 01:32:57 -04:00
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
5cdc6097f4
abort with an error when a pair style incorrectly advertises a restart ability
2018-03-19 18:25:18 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
31f2ca1e4c
Use multiple inheritance to remove accelerator_kokkos.h out of pair.h
2017-12-01 09:51:40 -07:00
0966e14e73
more changes to rRESPA neighbor lists
2017-10-17 17:33:01 -06:00
da0dcbe0bb
Updating to master
2017-06-19 10:56:24 -06:00
31a734b03d
sbmask function should be flagged as const indicating no side effects
2017-06-07 17:10:33 -04:00
2cf83d9fca
Updating from master to 19May17
2017-05-25 11:21:10 -06:00
f0681f7e12
add support for USER-TALLY to pair styles hybrid and hybrid/overlay
2017-04-20 14:42:01 -04:00
0ce5dc0234
Merge remote branch 'stanmoore1/ev_setup_kk' into USER-DPD_kokkos_ev_setup_bugfix
2017-03-08 13:05:15 -07:00
683023d820
Adding alloc flag to ev_setup
2017-03-08 12:36:23 -07:00
83988a1026
Merge branch 'master' into USER-DPD_kokkos as of patch 21Feb17
2017-02-22 11:29:01 -05:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
5dcbbba4ce
lots of work towards compiling
2017-01-11 13:15:01 -07:00
c46be7db62
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
efa508d905
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15345 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-21 23:18:48 +00:00
568c530bfe
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15287 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-12 22:36:00 +00:00
