|
|
31470819c0
|
Merge branch 'develop' into Elastic_stress
|
2022-04-23 04:36:45 -04:00 |
|
|
|
7bfa368d8d
|
Merge pull request #2667 from ssande7/compute_temp_profile_dof
[BUGFIX] Collection of DoF-related fixes for compute temp/profile
|
2022-04-23 04:31:38 -04:00 |
|
|
|
471c728ac4
|
Merge pull request #3224 from lammps/dynamic-groups
change update of dynamic groups to post_force location in timestep
|
2022-04-22 23:11:17 -04:00 |
|
|
|
cbefeeb677
|
Merge pull request #3220 from athomps/specify-verlet
Explcitly state that fix nve uses velocity-Verlet integrator
|
2022-04-22 23:10:48 -04:00 |
|
|
|
8115e8a5a4
|
Merge pull request #3226 from lammps/error-url
Add utility to print url with link to error message in online manual
|
2022-04-22 23:10:21 -04:00 |
|
|
|
9be8ef09a2
|
Merge pull request #3229 from lammps/fix-adapt-angle
Fix adapt angle
|
2022-04-22 22:44:18 -04:00 |
|
|
|
8e9cc0eb51
|
Merge branch 'develop' into compute_temp_profile_dof
|
2022-04-22 22:16:42 -04:00 |
|
|
|
1319cb2cf5
|
fix typo
|
2022-04-22 22:08:13 -04:00 |
|
|
|
aed7bafac0
|
Merge pull request #3217 from akohlmey/atomvec-strings
Refactor Atom and AtomVec classes to use std::string and std::vector for setting up per-atom data
|
2022-04-22 22:03:26 -04:00 |
|
|
|
3a5ab301b2
|
propagate changes from previous commit to other packages that were missing them
|
2022-04-22 21:46:24 -04:00 |
|
|
|
5aebd151b6
|
Update compute_temp_profile.rst
|
2022-04-22 18:47:13 -06:00 |
|
|
|
16dd89c641
|
Added qualifier to assertions + note about inhomogeneous rigid systems
|
2022-04-23 10:30:44 +10:00 |
|
|
|
a90c632ae2
|
fix bug when no other post_force fixes are defined
|
2022-04-22 17:10:56 -06:00 |
|
|
|
01e7530902
|
shorten URL message text
|
2022-04-22 17:00:55 -04:00 |
|
|
|
907bcd16a8
|
Update compute_temp_profile.rst
|
2022-04-22 14:21:57 -06:00 |
|
|
|
b40e662b10
|
Merge pull request #3223 from akohlmey/less-fmtlib-warnings
Reduce excessive warnings from fmtlib and assorted small changes
|
2022-04-22 15:03:49 -04:00 |
|
|
|
fec5538d3c
|
fix initialization bugs
|
2022-04-22 13:52:15 -04:00 |
|
|
|
1568974e8e
|
whitespace
|
2022-04-22 13:39:05 -04:00 |
|
|
|
c054edda6b
|
allow larger error margin for pressure computes
|
2022-04-22 13:22:01 -04:00 |
|
|
|
c0d0c84f7d
|
update unit test files to implementation changes
|
2022-04-22 12:16:28 -04:00 |
|
|
|
68d1c856b3
|
fix typo
|
2022-04-22 11:27:08 -04:00 |
|
|
|
77b563a024
|
disable unknown pragma warnings for the summit machine when using CUDA
|
2022-04-22 11:23:54 -04:00 |
|
|
|
b4e2e2ec34
|
add support for angle cosine
|
2022-04-22 09:12:12 -06:00 |
|
|
|
a6f2f04664
|
Removed forgotten neighbor->ago condition in compute_born_matrix. Rewritten compute_pair loop so that newton condition does not affect results.
|
2022-04-22 16:59:52 +02:00 |
|
|
|
644b3f6933
|
clarify and remove redundant text
|
2022-04-22 09:32:10 -04:00 |
|
|
|
23186da560
|
Merge branch 'snap-inner-bug-printf' of github.com:megmcca/lammps into less-fmtlib-warnings
|
2022-04-22 09:26:29 -04:00 |
|
|
|
079d3ea067
|
remove extraneous printf line
|
2022-04-22 06:16:45 -06:00 |
|
|
|
13664a0185
|
add utility to print url with pointer to error message
|
2022-04-22 05:25:50 -04:00 |
|
|
|
3f3c481554
|
add support to fix adapt for angle coeffs
|
2022-04-21 17:00:11 -06:00 |
|
|
|
0b6a689f3c
|
Removed the domain->minimum_image() calls from dihedral_nharmonic and angle_cosine.
|
2022-04-22 00:37:49 +02:00 |
|
|
|
6b3c868c6e
|
Removed commented previous nb list request.
|
2022-04-22 00:26:00 +02:00 |
|
|
|
5fd2311951
|
Pulled develop. Solved false_positives.txt bond.cpp and bond.h files conflict.
|
2022-04-22 00:24:50 +02:00 |
|
|
|
0b0947c167
|
Solved the dihedral index problem. It was actually the indices used.
|
2022-04-22 00:20:25 +02:00 |
|
|
|
0ece11c491
|
add a code comment
|
2022-04-21 15:19:04 -06:00 |
|
|
|
8cb47c8504
|
change update of dynamic groups to post_force location in timestep
|
2022-04-21 15:02:47 -06:00 |
|
|
|
c6abc9e682
|
need wheel module for modern install procedure
|
2022-04-21 16:15:42 -04:00 |
|
|
|
09187801c1
|
suppress nvcc unknown pragma warnings
|
2022-04-21 15:01:46 -04:00 |
|
|
|
247c61c93f
|
make portable to ubuntu
|
2022-04-21 13:01:13 -04:00 |
|
|
|
04afec7771
|
fix minor doc issues
|
2022-04-21 13:00:26 -04:00 |
|
|
|
05a845fafd
|
compute_dihedral finally agrees with numdiff!
|
2022-04-21 18:37:26 +02:00 |
|
|
|
6dcafd693f
|
Update fix_nve.rst
|
2022-04-21 10:13:05 -06:00 |
|
|
|
1df430aef4
|
align with doc folder makefile
|
2022-04-21 12:02:05 -04:00 |
|
|
|
b7a3af7bd1
|
update plumed version in containers and install python3-venv
|
2022-04-21 12:01:49 -04:00 |
|
|
|
556ad777d1
|
update code to use safe fread() and thus silence compiler warnings on ubuntu
|
2022-04-21 11:53:59 -04:00 |
|
|
|
b7d329f9b3
|
remove unused field in class
|
2022-04-21 07:58:54 -04:00 |
|
|
|
1a8ba25444
|
silence some excessive warning by the new Intel compilers
|
2022-04-21 07:58:43 -04:00 |
|
|
|
e9eb74e13a
|
add missing override
|
2022-04-21 07:50:48 -04:00 |
|
|
|
c07551072d
|
must check if externally set C++ standard is at least c++11
|
2022-04-21 07:50:30 -04:00 |
|
|
|
9cac62401d
|
only set the C++ standard value if it is not set externally
|
2022-04-20 19:32:42 -04:00 |
|
|
|
96e22b1104
|
disable CUDA support with Eigen3
|
2022-04-20 18:50:55 -04:00 |
|
