15c5aa9bc1
Merge pull request #2633 from evan-charmworks/utils-regex-context
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Make regex code in utils thread-safe
2021-02-26 20:22:12 -05:00
a89f0f332d
Make regex code in utils thread-safe
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regex_context_t is only 520 bytes on platforms with 8-byte pointers,
which is reasonable to allocate on the stack instead of as a global in
a userland program.
2021-02-26 15:24:08 -06:00
aea0ceac03
Merge pull request #2632 from akohlmey/utils-regex-update
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Add new utils::strfind() function and update mini-regex code
2021-02-26 10:50:34 -05:00
9017d46235
Merge pull request #2629 from akohlmey/citeme-use-hash
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Use a 64-bit hash in the CiteMe class to identify unique citations
2021-02-26 10:49:58 -05:00
e7c829e31e
use correct data type for storing hashes
2021-02-26 09:49:06 -05:00
dfae88cf13
address spelling issues
2021-02-25 23:11:41 -05:00
533b406d77
add docs for utils::strfind()
2021-02-25 23:11:25 -05:00
cfc86f7a2d
add unit tests for new utils::strfind() function
2021-02-25 23:05:48 -05:00
92d892aa2d
add new utility function utils::strfind()
2021-02-25 23:03:17 -05:00
a9467e830e
update regex code in utils to state of git repo of 2021-02-25
2021-02-25 23:02:46 -05:00
37086c391f
use std::hash instead of a local crc32 implementation.
2021-02-25 18:15:09 -05:00
69245cb294
add unit tests for citeme class crc32 checks of unique citations
2021-02-25 15:52:38 -05:00
be81376426
use crc32 checksum instead of pointer addresses as unique id for citations
2021-02-25 14:45:17 -05:00
f245467f32
Merge pull request #2290 from abhiShandy/improper-tester
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Tester for dihedrals and impropers with their unit-tests
2021-02-25 08:46:53 -05:00
03559dfe21
add tests for dihedral and improper style hybrid
2021-02-24 20:51:05 -05:00
dd0d06e373
fix a few more issues in USER-OMP and update indentation
2021-02-24 20:45:07 -05:00
a0a865643e
add missing coefficiencts to data file. no more need to set afterwards
2021-02-24 20:42:25 -05:00
785e1ca9f5
add missing writedata=1 setting in constructor
2021-02-24 20:41:53 -05:00
8f3675344f
fix bug not ported to USER-OMP version and adapt code style
2021-02-24 20:18:02 -05:00
09192d63a5
plug another memory leak
2021-02-24 19:56:12 -05:00
2d1dcc95a6
update refrence data for impropers
2021-02-24 19:49:42 -05:00
c401d21c38
update include statements to follow conventions
2021-02-24 19:49:11 -05:00
a910c08b57
correct input
2021-02-24 19:39:14 -05:00
9fbec51ac6
update reference data
2021-02-24 19:34:39 -05:00
bd7c37d539
CHARMM dihedral styles require a matching pair style. add code for that.
2021-02-24 19:34:15 -05:00
4245614c0d
plug memory leaks
2021-02-24 19:15:02 -05:00
cf9255a90d
avoid problems testing dihedrals and impropers
2021-02-24 18:37:58 -05:00
7efacdc911
correctly handle the case of n=1. clean up some ugliness
2021-02-24 18:37:39 -05:00
d81ca27e96
align tester sources with current state of other testers
2021-02-24 17:31:09 -05:00
c45658f1c7
Merge branch 'master' into improper-tester
2021-02-24 17:08:34 -05:00
e916c5d852
Merge pull request #2599 from weinbe2/snap-launch-bounds
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Kokkos SNAP cleanup/optimizations --- templating, Kokkos::LaunchBounds, tuning
2021-02-23 21:53:07 -05:00
d2d6b63820
Merge branch 'master' of https://github.com/lammps/lammps into snap-launch-bounds
2021-02-23 20:55:39 -05:00
358c0a0c04
Merge pull request #2620 from yafshar/kim_commands
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Refactor kim commands
2021-02-23 20:31:22 -05:00
de14ece848
Merge pull request #2622 from rbberger/hip_corrections
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Correct compilation of GPU package when using HIP
2021-02-23 16:14:17 -05:00
7d1670d91c
cuda 11.0 does not support sm_86, it was added in 11.1
2021-02-23 14:23:54 -05:00
70ca055113
Add workaround to compile with HIP, new neighbor code still needs to be ported
2021-02-23 11:28:05 -05:00
2a0b7a26c0
Add missing cq() getter
2021-02-23 11:26:07 -05:00
446a068159
Use hipGetDeviceProperties to avoid int overflows
2021-02-23 10:14:05 -05:00
6ecbcc277b
update death tests for removed commands
2021-02-23 09:59:24 -05:00
d44af3256d
Fix lal_charmm.cu to support HIP compilation
2021-02-23 09:51:27 -05:00
8c9e9fa9ee
add removed commands to Deprecated commands list and processing
2021-02-23 09:36:20 -05:00
293ebad98f
Merge branch 'master' into kim_commands
2021-02-23 09:34:32 -05:00
ba1cb4218f
update the label to prevent warning on duplicate label
2021-02-23 07:11:43 -06:00
464d9a01c5
apply utils::strdup() in a few more cases
2021-02-23 06:48:45 -06:00
120cdcd7f6
update the kim commands doc
2021-02-23 06:12:11 -06:00
d6380f2fd3
Set the skin and timestep default values
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Set the skin and timestep default values as 2.0 Angstroms and 1.0
femtosecond for every unit system
2021-02-23 06:12:10 -06:00
906afd9a32
set the skin value to 2.0 Angstroms
2021-02-23 06:12:10 -06:00
fd9a568df4
clean up the kim command, remove unused targets and double used one to avoid warning
2021-02-23 06:12:10 -06:00
efa5eff85c
Some minor changes to kim_commands.rst
2021-02-23 06:12:10 -06:00
9273a45d34
Revising kim command documentation.
2021-02-23 06:12:10 -06:00
