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22892 Commits

Author SHA1 Message Date
Axel Kohlmeyer dd03c7232a
Merge remote-tracking branch 'github/master' into move-convenience-functions 2020-08-31 11:41:18 -04:00
Axel Kohlmeyer a4d3b21a43
Merge pull request #2322 from Vsevak/cmake_cuda 
Fix CMake building for CUDA 11
 2020-08-31 11:33:52 -04:00
Axel Kohlmeyer cf11945e21
get rid of utils::boundsbig() by making it a template function with two specializations 2020-08-31 11:25:43 -04:00
Axel Kohlmeyer 8034a83ee8
Merge pull request #2325 from akohlmey/fortran-interface 
New Fortran interface to LAMMPS
 2020-08-31 10:27:10 -04:00
Axel Kohlmeyer 3c71d300e5
Merge pull request #2320 from akohlmey/programmer-guide 
Add programmer guide part 2
 2020-08-31 10:06:04 -04:00
Axel Kohlmeyer c7360fb808
include example use of PotentialFileReader class 2020-08-31 07:45:52 -04:00
Axel Kohlmeyer c84033677c
add documentation for potential file reader 2020-08-31 07:31:28 -04:00
Axel Kohlmeyer 33f2cbc713
add docs for TextFileReader class to developer guide 2020-08-31 06:57:16 -04:00
Axel Kohlmeyer 39a9974f3d
add ValueTokenizer example and use captions with code-blocks 2020-08-30 23:57:02 -04:00
Axel Kohlmeyer 569b6f95a3
no need to use ValueTokenizer. Make code more compact. 2020-08-30 23:32:17 -04:00
Axel Kohlmeyer 4484699ab6
fix spelling 2020-08-30 15:52:42 -04:00
Axel Kohlmeyer 65d2ee7464
add work-in-progress marker to fortran library wrapper 2020-08-30 15:23:02 -04:00
Axel Kohlmeyer 199cfeba78
more tweaks. doxygen translation has no more warnings now. 2020-08-30 14:32:53 -04:00
Axel Kohlmeyer cd0cdf0b74
silence compiler warning 2020-08-30 14:28:29 -04:00
Axel Kohlmeyer f3ed1dea4d
minor tweaks 2020-08-30 14:28:19 -04:00
Axel Kohlmeyer 8d45b724a6
fix bug in conventional build makefile preventing the correct Install.py in the lib folder to be run 2020-08-30 14:12:53 -04:00
Axel Kohlmeyer 4b0999e167
complete documentation of tokenizer classes 2020-08-30 14:12:21 -04:00
Vsevak 5623009962 arch 3.0 is dropped in CUDA 11 2020-08-30 13:12:42 +03:00
Axel Kohlmeyer 96ee132e85
start documenting tokenizer classes 2020-08-30 01:50:37 -04:00
Axel Kohlmeyer 8d2c16ad66
remove trailing whitespace 2020-08-30 00:31:04 -04:00
Axel Kohlmeyer f123246189
minor doc updates 2020-08-30 00:25:01 -04:00
Axel Kohlmeyer ceeaf1e988
update and correct documentation for utils functions 2020-08-29 23:51:46 -04:00
Axel Kohlmeyer 9c404e02fd
update include file conventions 2020-08-29 22:56:37 -04:00
Axel Kohlmeyer 83a9e5e724
handle spelling issues with new doc text 2020-08-29 22:55:05 -04:00
Axel Kohlmeyer e51a5ad8f4
import doxygen docs for new utils functions 2020-08-29 22:46:25 -04:00
Axel Kohlmeyer 4396dbd9a3
move Force::open_potential() to utils::open_potential() 2020-08-29 22:37:14 -04:00
Axel Kohlmeyer 798226967f
Merge branch 'move-convenience-functions' of github.com:akohlmey/lammps into move-convenience-functions 2020-08-29 22:22:45 -04:00
Axel Kohlmeyer 6b7f4c500f
document changes to LAMMPS_POTENTIALS environment variable 2020-08-29 22:22:27 -04:00
Axel Kohlmeyer 5a22f4d7f2
support that LAMMPS_POTENTIALS is a real path variable with multiple entries, not just a single folder 2020-08-29 22:22:03 -04:00
Axel Kohlmeyer b06ba74d18
support that LAMMPS_POTENTIALS is a real path variable with multiple entries, not just a single folder 2020-08-29 22:09:07 -04:00
Axel Kohlmeyer 05ff352021
add utils::open_potential() function to utils namespace 2020-08-29 22:08:16 -04:00
Axel Kohlmeyer 7413dc783e
add tokenizer tests for splitting path environment variables 2020-08-29 22:07:22 -04:00
Axel Kohlmeyer 8601e608ca
add unit tests for utils::bounds() and utils::boundsbig() 2020-08-29 22:00:07 -04:00
Axel Kohlmeyer 96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric() 
this also removes the now obsolete functions from Force
 2020-08-29 20:31:02 -04:00
Axel Kohlmeyer 27b4e93bf5
silence compiler warnings 2020-08-29 18:32:21 -04:00
Axel Kohlmeyer 741a1d1fc9
move Input::expand_args() to utils::expand_args() 2020-08-29 18:32:10 -04:00
Axel Kohlmeyer fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils. 2020-08-29 18:23:03 -04:00
Axel Kohlmeyer 60dfb6f77f
still need to disable variable tracking to silence unwanted warnings on ubuntu 2020-08-28 22:03:27 -04:00
Axel Kohlmeyer 31c91a8928
fix typo 2020-08-28 21:22:06 -04:00
Axel Kohlmeyer cec18b6aef
add docs for the new fortran interface 2020-08-28 20:57:19 -04:00
Axel Kohlmeyer e44707d5e1
add unittest support for the fortran interface to LAMMPS 2020-08-28 20:56:52 -04:00
Axel Kohlmeyer 3e92647abb
add new "official" fortran interface to LAMMPS in new folder "fortran" 2020-08-28 20:56:15 -04:00
Axel Kohlmeyer 2e1b4498bd
update false positives 2020-08-28 20:30:00 -04:00
Axel Kohlmeyer 7b6924329f
make doxygen docs and code consistent 2020-08-28 20:25:38 -04:00
Axel Kohlmeyer cb1a2601e1
add more existing programmer guide docs 2020-08-28 20:25:09 -04:00
Axel Kohlmeyer 3be064748d
Merge pull request #2318 from akohlmey/programmer-guide 
Programmer guide part 1
 2020-08-28 20:14:32 -04:00
Axel Kohlmeyer 02ea7af1f7
let dummy tests pass 2020-08-28 18:49:39 -04:00
Axel Kohlmeyer 52f7f3629d
Merge branch 'master' into programmer-guide 2020-08-28 18:49:15 -04:00
Axel Kohlmeyer 876c53a275
Merge pull request #2310 from lammps/library-refactor 
LAMMPS C library interface and python module refactor
 2020-08-28 18:40:16 -04:00
Axel Kohlmeyer 2a365c17e0
update utils namespace documentation including doxygen parts 2020-08-28 18:21:18 -04:00