|
|
dbf7b9c24a
|
simplify and get rid of strtok()
|
2021-03-15 11:28:25 -04:00 |
|
|
|
23e4078b4e
|
use enumerator constants from base class
|
2021-03-15 11:27:57 -04:00 |
|
|
|
ffb86eb2ab
|
fix bug
|
2021-03-15 11:27:27 -04:00 |
|
|
|
b13e5fa234
|
simplify using std::string and utils::strdup(); get rid of strtok()
|
2021-03-15 09:36:49 -04:00 |
|
|
|
16387eda40
|
Merge pull request #2659 from evoyiatzis/patch-2
Updating displace.mod
|
2021-03-15 07:43:48 -04:00 |
|
|
|
6a67df7ebc
|
fix typo
|
2021-03-15 00:34:06 -04:00 |
|
|
|
88c6e5cb31
|
correctly identify new Intel compiler. mark old Intel compiler as "classic"
|
2021-03-15 00:32:31 -04:00 |
|
|
|
097eebaa36
|
use __INTEL_LLVM_COMPILER macro to detect new intel compilers as intel, not clang
|
2021-03-15 00:25:29 -04:00 |
|
|
|
47b305b558
|
with the new llvm based intel compiler getrusage.mu_maxrss is zero
|
2021-03-15 00:07:57 -04:00 |
|
|
|
e6d8209b9d
|
use new intel LLVM based fortran compiler as well
|
2021-03-15 00:06:58 -04:00 |
|
|
|
0f7913a665
|
Fix token types and remove unused header
|
2021-03-14 20:46:22 -04:00 |
|
|
|
11ff1fecf9
|
use ValueTokenizer to parse group range selector string with strict syntax check
|
2021-03-14 19:10:44 -04:00 |
|
|
|
5d795130db
|
more strict checking of valid input in utils::bounds() with new tests
|
2021-03-14 17:59:00 -04:00 |
|
|
|
4c17217ad2
|
add unit tests for the exceptions thrown by ValueTokenizer when data is missing
|
2021-03-14 17:28:03 -04:00 |
|
|
|
6158802974
|
add support for testing per-atom properties with fix property/atom
|
2021-03-14 17:18:03 -04:00 |
|
|
|
a6e6f43d55
|
write a comment to the custom data file section with the column assignment
|
2021-03-14 15:36:09 -04:00 |
|
|
|
3642dcfedb
|
use ValueTokenizer for parsing fix property/atom sections of data files
|
2021-03-14 15:35:12 -04:00 |
|
|
|
194a551590
|
complete refactor of file/atomfile variable parsing code
|
2021-03-14 10:45:07 -04:00 |
|
|
|
14abdade03
|
ValueTokenizer will throw a "Not enough tokens" exception, if trying to get the next value without one present
|
2021-03-14 10:44:27 -04:00 |
|
|
|
f72013c5db
|
Update displace.mod
The pressure tensor was not computed as time-averaged quantity but as instantaneous value
|
2021-03-14 12:36:46 +01:00 |
|
|
|
1b409fbae8
|
update docs for magic patterns
|
2021-03-14 06:39:59 -04:00 |
|
|
|
18be1a2ea3
|
fix typo in false positives
|
2021-03-14 05:45:25 -04:00 |
|
|
|
ad878bbf73
|
tweak epsilon
|
2021-03-14 05:44:39 -04:00 |
|
|
|
84b0da3054
|
add a "magic" file for use with the file(1) command to detect LAMMPS files
|
2021-03-14 05:44:28 -04:00 |
|
|
|
59977d07ef
|
fix unit test failure for non-verbose runs
|
2021-03-14 05:00:22 -04:00 |
|
|
|
8c4918457f
|
consistently compare atom->molecular against enumerator constants
|
2021-03-14 01:25:22 -05:00 |
|
|
|
5e18518f7a
|
group tester covers now about 40% of group.cpp
|
2021-03-14 00:49:35 -05:00 |
|
|
|
0062645cbc
|
check for Atom::molecule_flag instead of Atom::molecular when using molecule ID only
|
2021-03-14 00:48:36 -05:00 |
|
|
|
9be96fb96a
|
add unit test for groups
|
2021-03-13 22:53:03 -05:00 |
|
|
|
0cdd433eca
|
better error checking
|
2021-03-13 22:52:37 -05:00 |
|
|
|
7936a6296f
|
simplify
|
2021-03-13 22:52:25 -05:00 |
|
|
|
11386097c6
|
avoid strtok() when reading variables from file
|
2021-03-13 21:00:09 -05:00 |
|
|
|
a1b26fdfc4
|
small unit test epsion tweaks for impropers
|
2021-03-13 20:48:34 -05:00 |
|
|
|
3183c4bdb7
|
avoid calling strtok() when reading per-atom data in data files
|
2021-03-13 19:23:24 -05:00 |
|
|
|
9c13361a17
|
avoid calling strtok() in group command
|
2021-03-13 18:33:42 -05:00 |
|
|
|
e6def05178
|
refactor parse_coeffs() function to avoid calling strtok()
|
2021-03-13 18:09:36 -05:00 |
|
|
|
882b221a17
|
rename arg,narg,maxarg to avoid shadowing in command() function
|
2021-03-13 17:35:49 -05:00 |
|
|
|
5f3649ed95
|
correctly process strings with DOS-style CR-LF in lammps_commands_string()
|
2021-03-13 15:48:22 -05:00 |
|
|
|
ec2be3f8bc
|
add preset for Intel's new oneAPI LLVM based compiler
|
2021-03-13 13:07:25 -05:00 |
|
|
|
a689c19047
|
Refactor MEAMC potential file reader
|
2021-03-12 15:54:20 -05:00 |
|
|
|
1dd69a3c00
|
avoid warnings when processing embedded docs with doxygen
|
2021-03-12 11:44:34 -05:00 |
|
|
|
b9028a07bf
|
bugfix
|
2021-03-11 22:09:50 -05:00 |
|
|
|
a28d9a6e69
|
activate workaround for problems with new GPU code neighbor lists
|
2021-03-11 22:06:10 -05:00 |
|
|
|
6a14403a27
|
silence compiler warnings
|
2021-03-11 22:05:24 -05:00 |
|
|
|
19c042c8d2
|
add false positives
|
2021-03-11 21:19:49 -05:00 |
|
|
|
88962784aa
|
silence warnings when compiling/linking the LAMMPS main object with nvcc_wrapper
|
2021-03-11 14:03:57 -05:00 |
|
|
|
0590dddae4
|
don't use "constexpr" here because multiple compilers are complaining about the missing initializer
|
2021-03-11 14:03:24 -05:00 |
|
|
|
8325740663
|
add test for partition command
|
2021-03-11 06:46:53 -05:00 |
|
|
|
423772b1fa
|
avoid strtok() when processing the "partition" command
|
2021-03-11 06:46:40 -05:00 |
|
|
|
af9321c4d8
|
correct output
|
2021-03-11 06:46:14 -05:00 |
|
