dac55cf64d
avoid segfault on short data read when parsing tabulated potentials
2022-12-03 20:45:52 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
5f811f852f
stop with detailed parser error message with incorrect potential tables
2022-05-28 04:45:52 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
58030009da
new math constants: DEG2RAD and RAD2DEG
2022-03-17 19:44:34 -04:00
6e7eedf148
enable and apply clang-format
2022-03-17 18:41:17 -04:00
4aba9e9bb6
cosmetic and whitespace changes
2022-01-04 23:08:32 -05:00
40abc0886c
adjust for double precision floating point
2022-01-04 23:02:17 -05:00
d0f203127d
create missing de,df table elements from linear extrapolation
2022-01-04 23:01:38 -05:00
aab3e085a2
silence compiler warning on windows
2021-10-06 16:49:48 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
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
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
185eeaea8b
Add missing try-catch
2020-06-02 18:37:04 -04:00
352cea3957
Remove unused import
2020-06-02 16:23:36 -04:00
a80c80c77e
Add type information for table potentials
2020-06-02 16:08:49 -04:00
392a4f4e06
Update AngleTable
2020-06-02 15:28:46 -04:00
73892711a5
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
9477df4244
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
5ca93e3651
move global settings in restart files for table styles to restart settings functions
2019-07-25 07:54:21 -04:00
57a5588549
cleaning up include file handling in packages MOLECULE and PERI
2019-07-07 15:46:34 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
96e51d11ad
equilibrium angle must be converted to radians in angle style table
2019-04-29 10:09:33 -04:00
6e6f903818
use ev_init for angles
2019-03-13 17:51:41 +01:00
c42b269803
convert several more table styles to use utils::sfgets()
2019-02-05 16:18:55 +01:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
3df9caf435
drop const qualifier to allow bracketing of lookup index
2017-10-13 10:29:49 -04:00
fa2e5ac2d9
handle lookup exceptions consistently across energy and energy+force lookup in bond/angle style table
2017-10-13 10:13:34 -04:00
b7c7492608
handle invalid lookup for bond/angle tabulation
2017-10-13 09:50:56 -04:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
1fac1d41fa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11789 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-15 15:24:27 +00:00
0de9e4252b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-04 16:40:17 +00:00
2dbe3f80a2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 20:02:55 +00:00
601ca515e6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9765 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-08 23:38:11 +00:00
6367c8b601
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-09-18 22:29:33 +00:00
e8ff810ee7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8391 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-25 16:42:20 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
59fa5d6cd1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8194 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-05-30 13:59:28 +00:00
f90ce18f3d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-20 00:11:49 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
1f2a7add78
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-26 00:50:29 +00:00
