ed8b06a756
Merge pull request #3628 from lammps/fix-mdi-qmmm
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Add a fix mdi/qmmm command for running QMMM via MDI code coupling
2023-03-23 12:33:00 -04:00
c472821d67
remove outdated MDI example folder
2023-03-14 23:31:16 -04:00
2d8936068e
Merge pull request #3679 from ndtrung81/dielectric-bugfixes
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Dielectric package doc update and bugfix
2023-03-13 18:27:50 -04:00
6cb45a5e0f
update minimal MDI test/demo for current code
2023-03-12 17:08:17 -04:00
c2d0734bc4
rerun updated examples and record log files
2023-03-07 14:36:56 -05:00
a3c9029664
Reverted the cutoff to 20.0 for in.nopbc
2023-03-07 12:02:56 -06:00
b65623ef1f
Added back comments to data.sphere
2023-03-07 11:57:49 -06:00
9e57bedea2
Fixed bugs when mistakenly replacing all "NULL" with "nullptr" with FixPolarizeFunctional, reduced the number of induced charges so that in.nopbc with dof finishes in a reasonable time
2023-03-07 11:51:14 -06:00
353e0820e3
capture log files for dielectric examples
2023-03-07 12:26:43 -05:00
b08fe855a1
Increased the default max iterations to 50, put a note on setting the local epsilon for charged interface particles to be the mean dielectric value
2023-03-02 15:12:59 -06:00
765d792f40
Merge remote-tracking branch 'github/develop' into collected-small-changes
2023-03-01 21:03:03 -05:00
c8696478b7
Merge pull request #3648 from jrgissing/bond/react-updates+tests
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Bond/react updates
2023-03-01 21:01:59 -05:00
202a22ea68
Merge branch 'develop' into collected-small-changes
2023-02-28 11:27:26 -05:00
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
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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
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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
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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
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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
