f8bf4989f4
update URLs from http:// to https://
2020-10-21 17:04:23 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
cc90596183
fix link to documentation
2020-10-21 10:49:01 -04:00
2ea61b21f8
fix small memory leaks
2020-10-01 18:11:19 -04:00
cbc529881c
support hybrid atom styles in in fix propel/self
2020-09-30 14:07:46 -04:00
7e68746ebe
use safe reader function
2020-09-25 22:16:19 -04:00
172bb6050a
use safe read function
2020-09-25 22:08:22 -04:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
f5998692d0
Merge branch 'master' into math_eigen
2020-09-15 21:37:05 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
...
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
eb6f7f9740
Merge branch 'master' into math_eigen
2020-09-06 10:59:20 -07:00
57f82abae3
updated all code in LAMMPS to use the open-source "math_eigen.h" instead of "math_extra.h". Code in "lib" now uses its own abbreviated local version of the "math_eigen.h" file (which is named "jacobi_pd.h"), since it is not clear how code from "lib/" can access the code in "src/"
2020-09-05 01:39:27 -07:00
bb7447363c
more include cleanup and IWYU tweaks
2020-09-04 07:22:39 -04:00
2e0af2fdce
some more second pass cleanup
2020-09-04 00:46:23 -04:00
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
35cb41147a
update date
2020-09-01 14:16:06 -04:00
75b3bbd657
modernize
2020-09-01 10:09:34 -04:00
c18eccad39
force -> utils::
2020-09-01 11:25:25 +02:00
2f182b4606
force-> -> utils::
2020-09-01 11:24:06 +02:00
0541996919
Merge branch 'master' into master
2020-09-01 10:59:03 +02:00
4396dbd9a3
move Force::open_potential() to utils::open_potential()
2020-08-29 22:37:14 -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
28d59ce594
final steps
2020-08-24 17:04:35 +02:00
2ee6e9077a
Merge remote-tracking branch 'upstream/master' into 2020
2020-08-24 17:02:53 +02:00
e8fb7c7ece
big update
2020-08-24 16:54:16 +02:00
203ab71b62
Merge branch 'master' into gridcomm-tiled
2020-08-20 17:00:55 -04:00
f0335fabb1
Merge pull request #2295 from akohlmey/add-fix-momentum-chunk
...
Add fix momentum/chunk
2020-08-20 16:40:51 -04:00
729b3d2717
major whitespace cleanup
2020-08-19 18:46:35 -04:00
af50d90b55
add author to README
2020-08-19 15:15:28 -04:00
b4ce4a0979
must delete internal computes if they already exist (e.g. after a restart)
2020-08-19 15:07:56 -04:00
acd0a62de7
add new fix style momentum/chunk
2020-08-19 14:44:18 -04:00
0d2a280397
silence compiler warnings
2020-08-13 15:46:00 -04:00
68d94f9b59
fix memory leaks in pair style meam/spline
2020-08-11 20:25:35 -04:00
dff8a50a46
fix memory leak in pair style edip
2020-08-11 20:14:39 -04:00
90acace136
fix restart issues in pair style lennard/mdf
2020-08-11 19:57:32 -04:00
51a7038dbf
Merge branch 'master' into fix-tester
2020-08-11 16:14:27 -04:00
ac43f8f685
Merge pull request #1865 from danicholson/bond-style-special
...
Add bond style special
2020-08-11 16:06:26 -04:00
3cae295f5b
make test for unsupported pair styles more restrictive and improve docs about that
...
EAM styles have a single function but are not compatible, so we test for
single_enable == 0 and manybody_flag != 0.
Improve explanation in the documentation about which pair styles are not supported.
2020-08-11 15:04:14 -04:00
03ca86ee84
Merge branch 'master' into bond-style-special
2020-08-11 13:55:24 -04:00
46021a57a6
addressed incompatibility with long range coulombics
2020-08-11 12:22:07 -04:00
8fb356d901
fix initialization after restart bug
2020-08-11 09:56:07 -04:00
0cb3163bd6
may test for atom types only after system is initialized
2020-08-11 08:57:27 -04:00
7ff5a7fccd
fix bugs with single and r-RESPA
2020-08-11 08:37:03 -04:00
6f1055a9b1
Merge pull request #2281 from jtclemm/patch_fix_store
...
Patch fix store to encode the size of per-atom data consistently with other related fixes for restarting.
2020-08-10 12:09:08 -04:00
e3beec8b95
revert permission change and replace 'b/c' with 'because'
2020-08-10 11:37:52 -04:00
