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
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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
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
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
5c5774c8a4
add check for compatible lattice command when calling create_atoms
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without this check it is possibly to use the dimension keyword after
using lattice and then create atoms with an unsuitable lattice setting
2020-08-12 22:16:49 -04:00
bb40613db3
convert input degrees to internal radians for create_atoms rotate
2020-06-19 15:38:36 -04:00
c0fb794848
update load balancing output to use utils::logmesg() and {fmt}
2020-06-03 21:21:58 -04:00
7ab55a868f
remove unneeded justification marker
2020-05-31 10:45:32 -04:00
b5b71bbb92
(re-)add example uses of {fmt}
2020-05-26 15:16:35 -04:00
73186e4d26
correction to molecule-ID-increment logic
2020-03-08 16:06:49 -06:00
5c003b8db2
let create_atoms know about molecule template molecule IDs
2020-03-06 21:38:01 -07:00
a6f59a8607
Merge remote-tracking branch 'github/master' into Ncreate_atoms
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# Conflicts:
# src/create_atoms.cpp
2020-01-21 15:52:01 -05:00
646dc83394
remove trailing whitespace
2020-01-21 15:46:28 -05:00
d83cf8e4b0
add Jake's name as contributor
2020-01-21 13:36:36 -07:00
90ff2eb6c9
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
2020-01-21 13:31:47 -07:00
a53202bad2
removing the time estimate code for create_atoms completely, as we'll have linear scaling soon.
2020-01-16 17:23:57 -05:00
070bb8c5cd
change estimate for creating atoms after benchmarking a 440M atom system
2020-01-16 16:46:37 -05:00
cf80495a3d
change estimate for time to create an atom from 25ns to 1us
2020-01-16 12:15:42 -05:00
ce4b71f3e0
Merge branch 'master' into Ncreate_atoms
2019-11-27 11:01:23 -05:00
f864a52720
Merge branch 'master' into random_deposit
2019-10-04 14:55:29 +02:00
68a74fdf31
resolve merge conflict
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for recent include file cleanup and molecule rotation options
2019-08-23 20:42:26 -06:00
f74c5fc956
add RanPark pRNG warmup also to fix evaporate and create_atoms
2019-08-22 09:38:55 -04:00
3eadfa15ef
Merge pull request #1512 from mkanski/rotate_molecules
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Extend support of "rotate" keyword to all styles of "create_atoms"
2019-07-30 10:53:37 -04:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
4314e6df44
Merge branch 'master' into Ncreate_atoms
2019-07-02 22:59:18 -06:00
557a1274e4
even more include file cleanup
2019-06-28 07:09:57 -04:00
3611cfdaf8
All styles support setting molecules' orientation
2019-06-14 19:58:31 +02:00
9912c44413
rendevous comm option for special bonds and fix rigid/small
2019-03-26 11:01:33 -04:00
de29763d1a
new attempt at the create_atoms optimization for small regions in large boxes
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this passes the test input with the rotated lattice
2019-02-25 17:11:54 -05:00
46b277b699
c++11 compliance
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also preempt a very unlikely bug
2019-02-20 23:25:05 -07:00
627cc254f0
Merge branch 'master' into Ncreate_atoms
2019-02-11 20:47:13 -07:00
df41ce6522
create_atoms subset: make 'fully parallel', fix bugs and typos
2019-02-10 01:11:11 -07:00
1b4ed9cb8d
revert region optimization to create_atoms
2019-02-08 16:24:48 +01:00
825facad75
create_atoms subset: improvements based on Steve's suggestions
2019-01-31 22:41:08 -07:00
2e60e461a0
must convert regions bounding box to lattice coordinates before checking to reduce lattice creation range
2019-01-31 18:12:37 -05:00
8338969af5
bugfix for create_atoms region optimization
2019-01-31 11:46:03 +01:00
