8602ecd57f
update/correct docs
2023-05-31 08:59:36 -04:00
4540427e2b
add unit tests for is_typelabel() variable function
2023-05-31 08:50:21 -04:00
70709f2f08
simplify error messages
2023-05-31 08:25:45 -04:00
9ec55dcb1f
silence compiler warning
2023-05-30 19:10:11 -04:00
088d870e20
check remaining per-atom initializations
2023-05-30 17:17:54 -04:00
2a799d45a9
Merge pull request #3795 from jwillma2/develop
...
Adding carbon SNAP potential files and example
2023-05-30 15:10:58 -04:00
da7a348089
simplify and shorten example, use symlinks, recreate logs
2023-05-30 14:24:32 -04:00
b3e9efcb50
Use system periodicity to find an equivalent position of the plane
2023-05-29 17:55:24 +03:00
3b38145d91
Update compute_stress_mop.cpp
...
Fixing sign issues because I was considering the theta angle to be formed by vectors x[atom2] - x[atom1] & x[atom3] - x[atom2] instead of x[atom1] - x[atom2] & x[atom3] - x[atom2] as done in lammps
2023-05-29 16:34:44 +03:00
86743bc0a6
Update compute_stress_mop.cpp
...
The angle was computed using the dot product of the vectors x[atom2] - x[atom1] and x[atom3] - x[atom2]. This is not consistent with the lammps convention where the angle is computed using the dot product between x[atom1]-x[atom2] and x[atom3]-x[atom2].
2023-05-29 10:59:18 +03:00
c934208a4a
only update ivector if it still exists
2023-05-28 14:07:25 -04:00
f9ee2ad42b
reorder thermo and dump output so dump styles include correct thermo data
2023-05-28 11:49:02 -04:00
f69b50408d
improve error messages
2023-05-28 11:47:32 -04:00
4c4eb6ee1e
improve error message
2023-05-28 00:49:52 -04:00
b28ee36f00
update documentation for compute stress/mop
2023-05-27 14:50:31 +03:00
458cce7699
Updating unit test for mop to reflect the contribution from bonds
2023-05-27 14:33:46 +03:00
01b481ec4f
Small tweaks
2023-05-26 15:27:15 -07:00
3d8df660c3
make rigid water examples more realistic and consistent. avoid warnings.
2023-05-25 18:08:42 -04:00
edfb8cf100
Fixing double mixing of normal coeffs
2023-05-25 13:54:12 -06:00
58ee392579
Merge pull request #3 from akohlmey/pimd_langevin
...
Update to current develop and some cosmetic changes
2023-05-25 15:49:34 -04:00
ceed30e7c6
Fixing mistakes in doc pages
2023-05-25 12:58:57 -06:00
f26f397e08
avoid crashing when there are no bonds or no angles
2023-05-25 14:47:20 +03:00
8e6615918b
avoid crashing when no bonds or no angles exist
2023-05-25 14:39:03 +03:00
9ee40cceef
fixing indexing issue and more sign problems for angle contributions
2023-05-24 17:01:13 +03:00
c7c8b065a2
fixing bug with sign issue for bond contribution in compute_stress_mop.cpp
2023-05-24 16:49:35 +03:00
25bff3e4ed
fixing bug with sign for angle contribution in compute_stress_mop.cpp
2023-05-24 16:24:33 +03:00
df708a67a5
Code for angle contribution to stress/mop
2023-05-24 11:55:08 +03:00
0692ed3bd7
@evoyiatzis Include method for angle contribution & variables to compute_stress_mop.h
2023-05-24 11:47:15 +03:00
2855f18d02
Delete C_Willman_PRB2022.quadratic.snapparam
2023-05-23 12:58:34 -04:00
c95dcd7582
Delete C_Willman_PRB2022.quadratic.snapcoeff
2023-05-23 12:58:19 -04:00
a701a5e6cc
Merge branch 'akohlmey:develop' into develop
2023-05-23 12:56:14 -04:00
0510ce7372
Carbon SNAP potential and example added
2023-05-23 12:29:25 -04:00
d190249e98
add documentation and checks
2023-05-22 00:10:01 +10:00
685255083e
clean the duplicate info
2023-05-21 11:43:39 +08:00
91ac9ef3fc
update doc file
2023-05-21 11:29:28 +08:00
276bc39a51
delete rst
2023-05-21 11:02:17 +08:00
3822e6ff0f
add potential file that parameterized against with DMC reference data
2023-05-21 10:29:24 +08:00
1d7a6f813b
Update compute_stress_mop.cpp
2023-05-20 15:14:47 +03:00
90427c8750
Update compute_stress_mop.cpp
2023-05-20 15:12:42 +03:00
5da65bbd0a
Code for bond contribution to stress/mop
2023-05-20 13:06:19 +03:00
36eb11f499
Include method for bond contribution & variables to compute_stress_mop.h
2023-05-20 12:59:34 +03:00
fe7a6fce29
make QEQ work with atom-style potential
2023-05-20 14:33:24 +10:00
8d0eb9b1f7
hook up efield variables to qeq/reaxff
2023-05-20 14:10:07 +10:00
5fac8f483e
last typo
2023-05-19 23:51:01 -04:00
d7b7d1d323
make sure error messages not wrong
2023-05-19 23:48:41 -04:00
aaabe41b22
typo
2023-05-19 22:54:23 -04:00
ad7b27a67a
correct logic
2023-05-19 22:27:28 -04:00
0a45d1f9ac
Update variable.rst
2023-05-19 21:31:51 -04:00
b9f01f106e
is_typelabel function
2023-05-19 21:20:34 -04:00
0dd26189d4
Adding missing factor in bpm/rotational single method
2023-05-19 13:52:35 -06:00
