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
299281b0e2
whitespace
2022-10-16 11:53:55 -04:00
46a72f685c
address portability issues to the flang LLVM Fortran 2018 compiler
2022-10-16 11:48:18 -04:00
ec121ab812
convert fix ave/correlate and fix ave/correlate/long
2022-10-16 11:47:11 -04:00
26468eccca
silence compiler warnings
2022-10-16 11:46:38 -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
8ebad9ecd8
convert fix ave/atom and fix ave/chunk
2022-10-15 09:34:47 -04:00
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
b3557b81c1
convert fix ave/histo and fix ave/histo/weight
2022-10-14 17:49:56 -04:00
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
e37672e7de
Abstracted Tersoff potential calculation into a stand-alone function; used it to create MDRangePolicy and TeamPolicy versions of Tersoff with more tunable -> higher performance
2022-10-14 10:45:59 -04:00
6087217bd9
update wording and fix typo
2022-10-14 10:21:48 -04:00
aa0bd180d1
apply clang-format
2022-10-14 09:24:49 -04:00
9a52019b69
update remarks on neighbor list settings
2022-10-14 09:08:16 -04:00
7d9076de4d
Merge remote-tracking branch 'github/develop' into refactor-testing
2022-10-14 07:29:38 -04:00
c312bf97ae
convert fix store/state
2022-10-14 07:29:04 -04:00
68482ffe14
convert compute slice
2022-10-14 07:29:04 -04:00
0fc8475383
refactor compute reduce and compute reduce/region
2022-10-14 07:29:04 -04:00
0124cc4194
fix bug in thermo_modify format column check
2022-10-14 07:29:04 -04:00
cf4e133a2c
refactor compute reduce/chunk
2022-10-14 07:29:04 -04:00
2bc0825e4a
refactor compute global/atom to use array of struct
2022-10-14 07:29:04 -04:00
874e1522e7
add test for compute reduce/chunk
2022-10-14 07:29:03 -04:00
72e859acf8
New pair-style ylz added to ASPHERE package
2022-10-14 18:52:34 +08:00
c47b16c358
cosmetic
2022-10-14 05:08:24 -04:00
7c5128881e
fix bug in thermo_modify format column check
2022-10-14 04:49:08 -04:00
