08471cb88e
update path to updated log file
2021-04-09 10:29:36 -04:00
b6b101f29a
update melt example to use velocity with loop geom for consistent velocities
2021-04-09 09:54:47 -04:00
d507c57c8a
add missing zeroing of the torque array, reformat code
2021-04-09 09:45:09 -04:00
97977e3e68
incorrect check for additional argument in pair_modify nofdotr
2021-04-09 09:44:23 -04:00
924a331342
avoid uninitialized data usage reported by coverity scan
2021-04-09 09:08:39 -04:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
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update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
4c23ecfd4f
error out on special atom styles
2021-04-09 00:47:22 -04:00
de158c40ad
add support for torque
2021-04-09 00:38:58 -04:00
f2039b5667
add hybrid/scaled pair style to summary tables
2021-04-09 00:36:29 -04:00
73a33abb44
add unit test for hybrid/scaled
2021-04-09 00:32:06 -04:00
ae27d3bf4c
add support for single() and read/write_restart()
2021-04-09 00:31:43 -04:00
8ed6d80b85
first working version, forces only, no restart
2021-04-08 21:25:38 -04:00
a441c7b379
simplify hybrid coeff parsing. check for number is already done with conversion
2021-04-08 17:44:13 -04:00
c660dcefd2
add minimal framework for pair style hybrid/scaled
2021-04-08 17:42:32 -04:00
0aee75857a
Eliminated doc build warnings
2021-04-08 14:09:19 -06:00
a39dc9f9b2
Added minimal info on downloading and building PACE library
2021-04-08 13:36:04 -06:00
22a337b393
Updated READMEs in lib/pace and src/USER-PACE
2021-04-08 13:00:20 -06:00
2d19282961
reorder include statements in RIGID package
2021-04-08 13:45:37 -04:00
d1fd2f74d1
update PACELIB_URL (tackling some PGI warnings): v.2021.2.3.upd2
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update lib/pace/Makefile: -O3 optimization
2021-04-08 16:06:05 +02:00
492ddbbcfa
simplify
2021-04-08 09:32:24 -04:00
74a3796418
avoid ambiguous precedence through using parentheses. update unit test reference
2021-04-08 09:29:18 -04:00
ac5bd8a4f7
correct the description of how the F dot r contributions are computed
2021-04-08 08:44:18 -04:00
73ee7805dc
remove GPL3 license terms from src/USER-PACE/pair_pace.*
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delete lib/pace/CMakeLists.txt
2021-04-08 12:13:33 +02:00
d22d6ad45d
cmake/USER-PACE.cmake: update PACELIB_URL and PACELIB_MD5 (new source files with whitespaces)
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lib/pace: add Makefile, Install.py use make
remove the LICENSE from src/USER-PACE
2021-04-08 11:52:49 +02:00
1ca38db9df
simplify and avoid temporary buffers when piping to/from gzip
2021-04-07 23:26:21 -04:00
a84ac392a3
silence compiler warnings
2021-04-07 23:25:22 -04:00
c9742056d8
Merge pull request #2701 from akohlmey/next_lammps_version
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Step version strings for next patch release
2021-04-07 19:39:52 -04:00
8a233a5ec7
add unit test reference data for USER-PACE
2021-04-07 19:30:38 -04:00
f6f383bf99
add .gitignore file to lib/pace folder
2021-04-07 19:29:22 -04:00
b57025523f
honor LAMMPS_POTENTIALS environment variable when loading potential file
2021-04-07 19:28:02 -04:00
2d4b05ffa6
refactor code to more closely match LAMMPS coding conventions
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- update indentation to 2 characters
- remove dead code and unused class members
- use convenience functions in many places
- reuse code and members from Pair base class
- declare local functions/variables static
- PIMPL-ify access to the ACE evaluator library functions/classes
- correct settings member variables to match implementation
2021-04-07 19:13:10 -04:00
2d1fc67b5d
update .gitignore
2021-04-07 19:09:43 -04:00
084c0713d6
resolve whitespace issues
2021-04-07 18:05:00 -04:00
7b34f025ee
correct src/Makefile for USER-PACE
2021-04-07 17:46:18 -04:00
0151fd00c2
correct CMake support for USER-PACE package and align with recent conventions for downloading external code
2021-04-07 17:37:30 -04:00
0496626533
Merge branch 'master' into feature/user-pace
2021-04-07 16:26:26 -04:00
6569c2e434
Merge pull request #2694 from akohlmey/neighlist-interface-updates
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Neighbor list library/python interface improvements
2021-04-07 16:25:38 -04:00
feda2dc08d
Updated doc page and spelling
2021-04-07 14:07:58 -06:00
3c5424722e
Merge pull request #2698 from jtclemm/gran_attractive
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New option for granular pairstyles and updates to granular walls
2021-04-07 16:02:57 -04:00
5bc630f008
step version strings for next patch release
2021-04-07 15:07:06 -04:00
5bdf032035
Merge pull request #2308 from akohlmey/gpu-unittest
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Add support for testing pair styles in the GPU package
2021-04-07 15:03:03 -04:00
ea8277ce87
whitespace fixes
2021-04-07 14:59:33 -04:00
f072289ac1
need to initialize limit_damping array to NULL
2021-04-07 14:52:36 -04:00
7b18bc1fec
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
2021-04-07 14:26:27 -04:00
9af086916b
skip GPU tests for a couple more tabulated coulomb tests
2021-04-07 14:11:25 -04:00
835820ba00
reorder includes
2021-04-07 14:00:27 -04:00
5d00fa7ec5
update constants for lj/cubic/gpu from CPU version
2021-04-07 14:00:14 -04:00
29c78d022a
add lib/pace/Makefile.lammps
2021-04-07 19:54:35 +02:00
6909bc234a
Merge pull request #2700 from rbberger/python_calls_refactor
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Python package refactor
2021-04-07 13:35:53 -04:00
da56b9de56
Adding user-omp support
2021-04-07 07:48:43 -06:00
