7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
e5219e6a10
fix bug in energy tally for 4-atom angle term
2022-08-11 22:50:57 -04:00
97fab45f7e
Merge branch 'develop' into amoeba-ak
2022-05-28 05:24:02 -04:00
1b552de1cd
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
929734ce45
Merge remote-tracking branch 'github/develop' into amoeba-ak
...
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
2022-04-28 20:08:18 -04:00
800e0a7357
bug fix for new fix adapt angle support
2022-04-26 09:34:27 -06:00
d55e7f9e51
Merge branch 'develop' into region-lookup-refactor
2022-04-23 07:14:28 -04:00
31470819c0
Merge branch 'develop' into Elastic_stress
2022-04-23 04:36:45 -04:00
9f9a5ca76f
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:53:02 -04:00
1568974e8e
whitespace
2022-04-22 13:39:05 -04:00
3f3c481554
add support to fix adapt for angle coeffs
2022-04-21 17:00:11 -06:00
89195363d6
whitespace
2022-04-18 21:20:13 -04:00
f8f2b9542e
sync with current develop
2022-04-18 17:29:23 -06:00
6f2c09c187
Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
2022-03-21 10:46:53 +01:00
32612d3f5b
enable and apply clang-format
2022-03-18 00:06:28 -04:00
30f62cae09
energy/virial tallying for UB bonds
2022-03-08 13:41:16 -07:00
3ff1902b57
Renamed born method born_matrix in all classes. Changed compute_born to compute_born_matrix. Changed the compute coding to suit the LAMMPS style rules better.
2022-01-21 18:39:16 +01:00
f420bce07e
First commit of the Elastic constant computation compute modification
2022-01-20 09:52:24 +01:00
b2b807f9b9
initial version of AMOEBA/HIPPO force field files
2021-08-25 13:53:31 -06:00
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
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
...
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
5691ec3dfd
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
251dcdf8a2
Make use of ENERGY_ and VIRIAL_ constants
2020-11-16 15:33:15 -05:00
5ce536f2e9
Update constant names
2020-11-16 11:03:18 -05:00
dd23db9369
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -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
3e39b8c62d
make sure class pointers are initialized to NULL and virial accumulator.
2020-06-24 17:23:20 -04:00
239edc3442
update angle.h and angle.cpp to compute per-atom centroid virial according to vflag=8
2019-10-04 18:05:25 +09:00
84e156d380
first batch of changes suggested by using include-what-you-use tool
2019-06-27 09:14:36 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
683023d820
Adding alloc flag to ev_setup
2017-03-08 12:36:23 -07:00
c46be7db62
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
dfbecf047f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15283 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-12 14:50:23 +00:00
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
c3e7b8587a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13257 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-18 23:34:41 +00:00
71f5c17f67
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12368 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-27 16:25:02 +00:00
aa9502ec5a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10984 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-06 15:33:13 +00:00
0bf07f466d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10661 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-23 14:29:56 +00:00
b6df7c873b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9764 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-08 23:38:00 +00:00
da77d5e62a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9737 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-04-03 16:52:29 +00:00
dba019f3e4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8723 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-08-28 14:21:55 +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
61c4fa6ee0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7907 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-03-05 15:31:20 +00:00
8c372f6c41
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7266 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-01 17:21:19 +00:00
c6bbdcfbf2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7184 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-10-24 20:28:02 +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
