5c4bb611d1
find cythonize executable on recent FreeBSD versions
2022-10-21 11:25:13 -04:00
4d2661433f
try to make more portable (in case this ever gets ported to windows)
2022-10-21 09:28:46 -04:00
ef83f78e1e
add md5sums for plumed 2.7.5 and 2.8.1, update default version to 2.8.1
2022-10-21 09:28:15 -04:00
12baf65d7a
correct implementation of quartic potential in pair style list
2022-10-21 02:25:40 -04:00
9685689ca6
check for and replace *really* old LAMMPS home page URL. apply fixes.
2022-10-20 18:05:55 -04:00
260db06f3e
cosmetic
2022-10-20 17:36:54 -04:00
676dfe0e64
add -nonbuf flag to help output
2022-10-19 14:44:57 -04:00
c898eae40a
simplify
2022-10-19 14:31:42 -04:00
ad54268544
silence compiler warning
2022-10-19 14:31:21 -04:00
0382b33c73
preserve suffixp during clear command
2022-10-19 12:08:05 -04:00
761a75329d
silence compiler warning
2022-10-19 11:20:34 -04:00
9d081a5916
more adjustments for bogus timer results on Intel OpenCL
2022-10-19 07:39:56 -04:00
cbec6cdc6c
more detailed log message with replicate
2022-10-19 02:44:41 -04:00
f867adc541
GPU Package fix where timing disable could result in event/marker destruction before completion on accelerator during initialization.
2022-10-19 02:16:29 -04:00
51c6eddd0d
Fix to make the property list empty for command queues when timing disabled.
2022-10-19 02:15:39 -04:00
78305edf71
delete atomfile style variables with clear command
2022-10-18 07:34:06 -04:00
c10b5b02c0
Merge branch 'develop' into collected-small-changes
2022-10-17 22:40:01 -04:00
b44e353d4a
Merge pull request #3489 from hammondkd/doc-fixes
...
Doc fixes (round 4)
2022-10-17 22:36:55 -04:00
7ac70cedd9
Merge pull request #3488 from weinbe2/feature/tersoff-tune
...
Improving stability of the performance of Tersoff/Kokkos across compiler and Kokkos versions
2022-10-17 21:26:55 -04:00
a746e4f2c0
update dipole pair style examples and docs
2022-10-17 19:05:17 -04:00
61c649fccb
more strictly follow the Fortran 2003 standard requirements
2022-10-17 18:49:04 -04:00
74d19b2b6c
update/clarify and make more consistent
2022-10-17 18:45:19 -04:00
d8ab00ea78
add CMake check that will refuse compilation of unit tests or skip tests
...
This is mainly because the default compilers on RHEL/CentOS 7.x are
not sufficient to compile googletest. Also some Fortran module test
requires a working F90 module and others are more recent Fortran compiler.
2022-10-17 18:11:30 -04:00
598e8cc488
Port changes to other Tersoff styles
2022-10-17 15:31:34 -06:00
ad048a20d7
Remove unused variables
2022-10-17 14:42:09 -06:00
637810515a
make compute rigid/local consistent with other "possible attributes" docs
2022-10-17 14:51:10 -05:00
c03f5a42e6
Merge pull request #3490 from yury-lysogorskiy/upd/refactor-includes
...
ML-PACE: upd/refactor includes
2022-10-17 14:12:46 -04:00
57dad8dc39
Host path needs RangePolicy
2022-10-17 11:25:01 -06:00
fc8d9207c6
update Makefile.lammps, too.
2022-10-17 12:22:28 -04:00
a981843686
forgot updated Makefile
2022-10-17 11:51:50 -04:00
3a8abecd68
fix typo
2022-10-16 16:56:29 -04:00
bf8a9d07a7
simplify
2022-10-16 16:37:39 -04:00
46a72f685c
address portability issues to the flang LLVM Fortran 2018 compiler
2022-10-16 11:48:18 -04:00
677997699d
more consistency
2022-10-15 15:35:29 -04:00
9f20347375
update PACE library for conventional build
2022-10-15 15:10:01 -04:00
ed59ee6cad
Merge branch 'ml-pace-include-refactor' into upd/refactor-includes
2022-10-15 15:07:55 -04:00
c8aea98b20
Merge branch 'develop' into ml-pace-include-refactor
2022-10-15 15:05:16 -04:00
4bf1339950
update pair_pace.cpp / pair_pace_extrapolation.cpp
2022-10-15 18:23:59 +02:00
2f60db4aba
Merge remote-tracking branch 'upstream/develop' into upd/refactor-includes
...
# Conflicts:
# cmake/Modules/Packages/ML-PACE.cmake
2022-10-15 18:07:07 +02:00
33681b5d84
WIP: update ML-PACE.cmake
2022-10-15 18:06:07 +02:00
9e43e9792c
Fixed a couple more mathbf->boldsymbol errors in fix brownian doc
2022-10-15 10:47:33 -05:00
09a14d558d
explicitly select Times New Roman for \textrm, Helvetica for \textsf and Times New Roman for math as well
2022-10-14 21:27:55 -04:00
2b18f6a3d3
replace tab
2022-10-14 21:27:00 -04:00
b586b72ddd
removed an extra space
2022-10-14 18:27:21 -05:00
77958b5ef1
Missed one I->i edit
2022-10-14 18:04:49 -05:00
e346151271
Updated docs for fixes bond/break, bond/create, and bond/react for math/etc.
2022-10-14 17:40:22 -05:00
3d0a7d774a
Updated docs for fix bocs to match source code and include math
2022-10-14 16:04:07 -05:00
7550fdc862
Sphinx conf edit so PDF ToC entries w/ subsections >= 100 work
2022-10-14 15:28:55 -05:00
c206cbf6d1
KOKKOS_ARCH output is always empty, so no need to print it
2022-10-14 16:16:08 -04:00
adb93d92ec
Merge branch 'lammps:develop' into feature/tersoff-tune
2022-10-14 10:47:08 -04:00
