ce1040a103
Merge pull request #1414 from oywg11/github-tutorial-update
...
fix two bugs in potential #839
2019-04-06 19:44:11 -04:00
e629733d0b
change error-all to error-one
2019-04-06 10:26:56 +03:00
ed90596849
Merge pull request #1399 from rtoijala/fix-elstop
...
Add fix electron/stopping to USER-MISC
2019-04-05 15:34:41 -04:00
815ad4dab2
fix a bug in ILP
2019-04-05 22:04:45 +03:00
a9c376f20d
use tagint instead of int when communicating atom ids
2019-04-04 09:38:28 -04:00
619c2322e5
Merge remote-tracking branch 'upstream/master' into fix-elstop
2019-04-04 10:03:36 +03:00
0d78c7b43d
fix elstop: Rename to fix electron/stopping
2019-04-04 09:57:15 +03:00
f17aff6331
add some missing entries to src/USER-MISC/README
2019-04-03 00:24:36 -04:00
d1cb8970d5
fix elstop: Remove unused includes
2019-04-02 09:29:27 +03:00
a8e5af3cb4
fix elstop: Inline kinetic energy computation
2019-04-01 12:59:25 +03:00
196b8c6eab
Fix typos in error checking
2019-03-28 11:53:32 -04:00
8c99752cec
Add fix elstop to USER-MISC
...
Implements inelastic energy loss for fast particles in solids.
2019-03-26 10:08:20 +02:00
1bd47f0318
Merge pull request #1365 from martok/meamc-evclear
...
Consolidate clearing of eflags and vflags
2019-03-25 13:14:59 -04:00
487671c46b
enable write_data functionality for more dihedral styles
2019-03-19 12:10:30 -04:00
e87e215bcc
enable and correct write_data output for dihedral style spherical
2019-03-19 12:02:25 -04:00
c0c61268ee
store only dihedral style info in restart, no coeffs
2019-03-19 11:56:23 -04:00
cf8bee9b46
remove unused and redundant data elements. no write_data support for tables.
2019-03-19 11:43:29 -04:00
5608f87c15
bond/react:unfix_deletes_internal_groups
2019-03-13 21:55:17 -06:00
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
fbd600592b
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
6e6f903818
use ev_init for angles
2019-03-13 17:51:41 +01:00
c7af948dfc
use ev_init for impropers
2019-03-13 17:50:50 +01:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
d08979737c
bond/react:partially_revert_bonding_atom_choice
...
choose closest eligible bonding partner, unless directly bonded (in which case we assume a bond-breaking reaction)
2019-02-13 22:56:56 -07:00
13f1c7d2d7
bond/react_VLA_compliance
2019-02-13 20:42:52 -07:00
34d4209197
Merge pull request #1331 from akohlmey/collected-small-changes
...
Collected small changes
2019-02-13 16:47:27 +01:00
eaf2ca9c84
Merge pull request #1272 from lammps/utility-functions
...
Add library of utility functions to make LAMMPS code simpler and more consistent.
This is the first part of multiple pull requests that will add some more of these functions and will apply them to more of LAMMPS.
2019-02-13 16:30:46 +01:00
8bed429ab7
reduce warnings due to signed/unsiged comparisons
2019-02-13 07:42:25 -05:00
393948f363
dead code removal and compiler warning silencing
2019-02-13 07:42:25 -05:00
cf86334f43
using int instead of size_t should be more efficient and range doesn't seem to be needed
2019-02-13 07:42:25 -05:00
c42b269803
convert several more table styles to use utils::sfgets()
2019-02-05 16:18:55 +01:00
bc2eeaf22a
remove extraneous atom->delete_callback()
2019-01-31 19:10:14 -05:00
5c927d484e
add missing atom->delete_callback()
2019-01-31 19:09:59 -05:00
7606529f03
Merge pull request #1302 from akohlmey/combined-user-fep-soft-updates
...
Combined USER-FEP related updates
2019-01-31 22:57:51 +01:00
136e247cd8
compute entropy/atom - Use NL with ghost atoms only with avg yes
2019-01-30 14:59:23 +01:00
e83600eee3
make naming of extract-able parameters consistent across similar pair styles (a/b/cparm -> a/b/c)
2019-01-24 10:54:17 -05:00
7a10ac2019
bond/react:reaction_constraints
...
introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
2019-01-22 23:14:58 -07:00
037cdfe046
Merge pull request #1291 from stevenvdb/bugfix_improper_virial
...
Fix bug in virial calculation for impropers fourier and umbrella
2019-01-18 13:51:04 +01:00
94dc5e1133
bond/react: strict reaction limit
...
also, fixes a bug in the 'serial' build introduced in #1099 , wherein no reactions could occur in some cases
2019-01-17 23:13:21 -07:00
6702f65fbb
Fix mistake in virial calculation for improper_fourier and improper_umbrella
2019-01-15 10:06:42 +01:00
b0af54ac37
bond/react:limit reaction occurrences
2019-01-13 00:07:03 -07:00
8387b2953b
bond_react:correctly delete internally-created fixes
2019-01-09 23:14:24 -07:00
98e0d6eab2
rename sources for pair style lebedeva to be consistent with style name
2019-01-06 21:42:08 -05:00
9ae84bc367
bond/react: check template for topology overflow
2019-01-06 17:07:35 -07:00
7323179de3
rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z
2019-01-03 17:30:16 -05:00
fd18660463
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-29 17:08:32 -05:00
f25bfd5931
consistent formatting: replace "if( XXX )" with "if (XXX)"
2018-12-29 17:04:28 -05:00
6e866f82a7
correct typo (missing increment operator) in fix bond/react
2018-12-29 16:31:44 -05:00
e7361728a1
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-29 14:51:31 -05:00
991ca25dd7
consistent formatting: adjust cases of "dangling else", add curly braces
2018-12-29 14:47:50 -05:00
