446913f2f3
make ramp more flexible by defining lambda through a variable
2023-02-27 16:01:17 -05:00
2bd6cde4e8
add reference output
2023-02-26 00:19:39 -05:00
666be5c3d9
add log files for example run
2023-02-25 23:47:34 -05:00
bb17541c30
add simple example for transforming a pure metal into an alloy
2023-02-25 16:01:26 -05:00
60129958c8
refactor how properties computed by the fix are accessed
...
lambda is no an (intensive) scalar property
and the vector property only has the potential energies.
pressure is accessed via compute pressure/alchemy.
2023-02-25 12:47:49 -05:00
c288a20077
add progress information to screen or universe logfile
2023-02-25 11:14:56 -05:00
7242186045
add compute pressure/alchemy so it can be used with fix npt
2023-02-25 10:43:49 -05:00
7a4b23938e
update example so we can use the simpler communication pattern
2023-02-24 19:00:12 -05:00
ed822f8002
WIP
2023-02-24 15:41:04 -05:00
6ae177f37e
rename fix pimd to fix pimd/nvt (with backward compatibility)
2023-02-23 12:26:42 -05:00
c0e147dc57
make bond/react examples more accurate
2023-02-11 23:38:55 -05:00
3be1dd0488
update PIMD examples
2023-01-26 18:48:30 -05:00
7f810ff59c
update PIMD example1
2023-01-26 18:27:58 -05:00
694b1b5748
remove Fortran library based MESONT styles and the library itself
2023-01-20 19:12:42 -05:00
56cb967991
enforce consisten eigenvector signs for ML-POD parameter coefficients
...
This also updates the bundled coeffs file and reference outputs.
2023-01-05 22:43:53 -05:00
843cc98531
Merge pull request #3569 from jrgissing/type-labels-bond/react-examples
...
Type labels for bond/react examples
2023-01-05 19:22:43 -05:00
84d97a9ef7
type labels for create_atoms_polystyrene example
2022-12-20 13:15:59 -05:00
91325d49c5
update examples and log files for pair style meam/spline
2022-12-18 11:32:37 -05:00
9de23dd2df
correct for changed reference results due to fixing the potential file issue
2022-12-18 11:22:11 -05:00
0cc5a5dbbc
update pair style meam/sw/spline examples add log files
2022-12-18 11:18:43 -05:00
387c07e6a2
update meam/sw/spline examples for Si. add logs
2022-12-18 11:08:14 -05:00
ac20f22056
type-labels: polystyrene example
2022-12-16 18:39:37 -05:00
f0af982d09
tiny_epoxy: actually use log files
2022-12-15 13:22:15 -05:00
35eff624ab
nylon_melt: actually use log files
...
not output file
2022-12-15 13:16:49 -05:00
b5eb64cc0c
type labels for tiny_nylon example
2022-12-15 13:08:25 -05:00
983401b015
type labels for nylon_melt example
2022-12-13 00:37:09 -05:00
0375a7569e
type labels for tiny_epoxy example
2022-12-12 17:08:42 -05:00
31ca8fbbed
Merge pull request #3449 from cesmix-mit/pod
...
ML potentials with proper orthogonal descriptors
2022-12-05 12:29:13 -05:00
fa160a21c2
Move precision and basename options from param input file to data input file
2022-12-02 17:41:34 -05:00
e4791356c7
Add regularization parameter to make the fitting more robust.
2022-12-02 10:29:46 -05:00
7968c49916
rename old log and add logs for second example
2022-12-01 23:22:27 -05:00
7ec27b4c09
update logs and unit test
2022-12-01 23:18:41 -05:00
e79ae87957
Stabilize the linear solve and update Ta examples
2022-12-01 22:38:09 -05:00
99b5053991
Update log files
2022-12-01 16:07:22 -05:00
82375f75e4
Update reference log files
2022-12-01 15:53:26 -05:00
1228b89ece
Add a quadratic pod example for Ta
2022-12-01 15:37:05 -05:00
2738f18889
Add optional precision to round the coefficients to ensure consistency across platforms
2022-12-01 13:53:42 -05:00
196f16325c
Update fitpod
2022-12-01 09:27:16 -05:00
db8b4af924
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
2022-12-01 09:18:18 -05:00
929f23095c
Update fitpod to let proc 0 handle the linear system and broadcast the solution to other processors
2022-12-01 09:17:41 -05:00
3792140734
prettify and simplify output table formatting using fmt::format()
2022-12-01 06:38:20 -05:00
8951aceecb
add madelung logs
2022-12-01 16:35:57 +10:00
ad68eb8a59
add piston logs
2022-12-01 16:35:00 +10:00
a346d7c6ca
truncate coefficient output to 8 digits precision that are reproducible
2022-12-01 01:12:26 -05:00
61c4953119
update log files
2022-12-01 00:55:29 -05:00
deb4684d26
Update README
2022-12-01 00:14:11 -05:00
bf07ccba77
Update documentation
2022-12-01 00:11:21 -05:00
fd13fe1e9a
Add basename feature to output files and removed existing files
2022-11-30 22:34:42 -05:00
b7034e0380
update log files with updated coeff data
2022-11-30 21:27:01 -05:00
3333bdd5b9
update data without excess precision
2022-11-30 21:22:08 -05:00
