f0af982d09
tiny_epoxy: actually use log files
2022-12-15 13:22:15 -05:00
35eff624ab
nylon_melt: actually use log files
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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
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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
793987e0c3
replace planar logs
2022-12-01 11:48:26 +10:00
a733e4ddf9
replace au-aq logs
2022-12-01 11:46:51 +10:00
c7300f47b1
replace logs for graph-il
2022-12-01 11:17:49 +10:00
26ecd2a9b0
update ML-POD example and include log files
2022-11-30 19:26:31 -05:00
0997842bf7
add back symlinks
2022-11-30 19:23:09 -05:00
13d1ce38d2
remove copies
2022-11-30 19:22:59 -05:00
6966a0726b
remove redundant files and recreate logs
2022-11-30 19:17:40 -05:00
e5b1b29912
Merge branch 'develop' into pod-updates
2022-11-30 13:25:32 -05:00
362739a337
Move examples to lammps/examples/PACKAGES/pod and rename source files
2022-11-29 20:06:04 -05:00
a3f1c25537
Merge branch 'develop' into merge-develop
2022-11-28 09:16:50 +01:00
32a3fc21bc
enable symm for conq and thermo
2022-11-27 23:46:00 +00:00
0f05f8650b
Merge branch 'fix_sph_example' of github.com:timteichmann/lammps into collected-small-changes
2022-11-23 09:29:54 -05:00
3a49b69dee
Fix SPH shock tube 2d example input deck
2022-11-23 15:14:12 +01:00
1464b55f81
add symbolic links for data file for FEP examples
2022-11-15 17:07:02 -05:00
64c9f7ffed
Merge branch 'develop' into electrode
2022-11-08 09:46:56 +01:00
bd5ea1b896
add MS-MPI support to ML-PACE plugin and demo plugins
2022-11-04 23:32:40 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
deb137db8a
Refactor amatrix
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Computation of long-range A matrix with pppm is optimized.
2022-10-18 07:27:05 +00:00
37f4b557d9
remove algo keyword from in.conp
2022-10-14 08:20:41 +00:00
264d9c4aae
Piston example for ELECTRODE
2022-10-13 09:11:05 +02:00
5f285e6aa3
Update documentation
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Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully.
Use utils::logical for toggle (on/off) options.
With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.
2022-10-12 12:00:46 +00:00
ea7e0fbb6c
Madelung benchmark
2022-10-12 07:01:44 +00:00
