55fef9a482
Fixing typos and cleaning up quasirandom comments
2022-05-14 11:39:20 -06:00
c41ad91a9d
add support for reading binary STL files
2022-05-13 12:18:22 -04:00
4cc3bdd35f
adjust keyword/function names and command line to be simpler to use
2022-05-11 09:25:27 -04:00
c9d350edc2
Adding quasirandom mesh option
2022-05-10 18:35:36 -06:00
e0bb27dbb2
make radscale and radthresh class members
2022-05-07 23:04:34 -04:00
e9b1ca16a3
correctly initialize radius and molecule id
2022-05-07 21:24:08 -04:00
60b9fd2db8
minor tweaks simplify algorithm
2022-05-07 17:08:22 -04:00
bcfb6734f3
use average vertex distance from center as particle radius
2022-05-07 16:27:03 -04:00
559dc68197
implement revised algorithm with recursion
2022-05-07 15:40:25 -04:00
8079f014bc
final tweaks
2022-05-06 00:47:35 -04:00
ff21142042
Merge remote-tracking branch 'github/develop' into create-atoms-mesh
2022-05-05 23:02:53 -04:00
8dbfc0799c
whitespace
2022-05-05 20:15:36 -04:00
46d638af0c
Merge branch 'feature-create-atoms-exclude' of https://github.com/erozic/lammps into feature-create-atoms-exclude
2022-05-06 01:48:37 +02:00
ae230a33f5
Bug fix (user_quat initial value not set)
2022-05-06 01:47:45 +02:00
484a7c5db0
tweaked comments
2022-05-05 16:22:19 -06:00
93c0f09c31
Logic fix in random-overlap and comment implemented
2022-05-05 23:35:11 +02:00
99d4f83fa8
preliminary implementation
2022-05-05 09:56:22 -04:00
6b47d6246b
more changes and some debugging on a test script
2022-05-04 15:28:50 -06:00
cc437c78a0
some logic and syntax changes to code and doc page
2022-05-04 14:34:05 -06:00
517d934f7c
more edits
2022-05-04 10:51:00 -06:00
72011bf325
Updated doc (use of overlap clarified)
2022-04-26 11:55:24 +02:00
811e5786fe
Merge branch 'develop' into feature-create-atoms-exclude
2022-04-25 19:30:52 +02:00
c1146ebdcd
Resolved conflicts with develop
2022-04-25 19:11:54 +02:00
2624043ab6
Synchronisation fix
2022-04-25 17:03:07 +02:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
374a172246
Changed "exclude" keyword to "overlap"
...
+ added new error description to header file
+ minor fix in the doc file
2022-02-14 12:46:44 +01:00
78cf0365e6
bugfixes
2022-02-08 02:13:42 +01:00
b06d4a3300
exclude_cutoff to exclude_radius
2022-02-03 21:58:14 +01:00
1da12feafc
Prepared for implementation of exclude
...
- maxtries returned as separate option
- errors for incompatible options (var with single + new)
2022-02-01 00:46:15 +01:00
1b6f850d42
Prepared for implementation
2022-02-01 00:17:21 +01:00
fc13c95c85
tweaks and bugs
2022-01-24 20:55:28 +01:00
86ee1f5a1f
updated create_atoms.h/cpp with accumulated changes
2022-01-24 20:38:51 +01:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
8b36061db4
replace MPI_Wtime() with platform::walltime()
2021-10-05 22:53:39 -04:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
94f83c172a
simplify and modernize code a little
2021-09-15 23:15:14 -04:00
74c306b32b
whitespace
2021-07-22 16:37:06 -04:00
2d93edab1b
Added one line of diagnostic output to create_atoms command
2021-07-22 12:22:34 -06:00
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
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
92605393f7
correct initialization and memory leaks issues detected by valgrind
2021-02-08 10:39:59 -05:00
af0df870f4
Fix bug introduced by uninitialized moloffset
2020-11-24 13:55:10 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
