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
d44ba14030
Merge pull request #3657 from akohlmey/custom-wall-fixes
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Add fix wall/table and fix wall/lepton for customizable wall fixes
2023-03-01 20:16:56 -05:00
446913f2f3
make ramp more flexible by defining lambda through a variable
2023-02-27 16:01:17 -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
d3ac4a728d
fix bug in fix wall/morse that was computing the force incorrectly
2023-02-23 15:22:38 -05:00
6ae177f37e
rename fix pimd to fix pimd/nvt (with backward compatibility)
2023-02-23 12:26:42 -05:00
2e5bc2f6b7
add test example for validating custom potentials
2023-02-23 01:09:44 -05:00
c0e147dc57
make bond/react examples more accurate
2023-02-11 23:38:55 -05:00
5cf1bbff7c
Merge branch 'develop'
2023-02-02 15:07:05 -05:00
f0578bbf63
Merge branch 'develop'
2023-01-29 13:27:54 -05:00
3756520078
Merge branch 'develop' into collected-small-fixes
2023-01-26 21:48:42 -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
2f8ba9dd32
cleanup
2023-01-26 15:47:22 -07:00
6c8aec1ff4
whitespace
2023-01-26 15:35:08 -07:00
f99853fab8
Update example with new syntax
2023-01-26 15:30:12 -07:00
a7b357b951
Rename example
2023-01-26 15:10:01 -07:00
b48d483fd6
Merge branch 'develop' into msmeam-adr
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# Conflicts:
# src/MEAM/pair_meam.cpp
2023-01-26 15:46:34 -05:00
19dab05b45
Update liblammpsplugin.c
2023-01-26 09:35:10 +02:00
3714abec24
Update liblammpsplugin.h
2023-01-26 09:34:01 +02:00
d88a4a768d
Style changes
2023-01-25 14:52:02 -07:00
f58aeecec0
Use bin neighbor list with Kokkos
2023-01-25 14:05:55 -07:00
8f554a3b1c
Clean up
2023-01-24 12:30:18 -07:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
694b1b5748
remove Fortran library based MESONT styles and the library itself
2023-01-20 19:12:42 -05:00
7cf9b30943
Confirm agreement with old meam example
2023-01-17 21:27:21 -07:00
f98a2357fd
Merge remote-tracking branch 'upstream/develop' into msmeam-adr
2023-01-17 21:18:58 -07:00
ff9ccc96bf
Clean up
2023-01-17 21:11:07 -07:00
665b877063
Update msmeam example and clean up code
2023-01-16 07:37:32 -07:00
e1a8a70a6c
replace individual *verbose* / *terse* keywords with *verbosity* setting
2023-01-14 07:06:26 -05:00
24fec6bdbd
Merge pull request #3592 from akohlmey/collected-small-changes
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Collected small changes and fixes for the next patch release
2023-01-14 00:44:48 -05:00
8e138161af
add more thorough checks on Fortran and MPI support for Fortran.
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also works around issue with GNU Fortran 12 and later
2023-01-13 11:02:24 -05:00
a1f5d8420a
compile test for coupling to the LAMMPS library via fortran, check if it runs
2023-01-13 06:26:06 -05:00
aa2d2509d8
plug memory leaks in coupling examples
2023-01-13 05:40:28 -05:00
b03e9609ce
synchronize API with library.h, zero struct on allocation, determine exception support at runtime.
2023-01-13 05:30:49 -05:00
59a9161435
add bugfix for plugin wrapper of library interface from Stan
2023-01-13 03:54:22 -05:00
a155ef8695
add MEAM example to fire minimizer examples
2023-01-12 23:26:30 -05:00
a68fca43e5
make error message consistent with name of executable
2023-01-12 12:09:59 -05:00
0104824727
remove min style fire/old
2023-01-11 07:33:16 -05:00
d5e29864ab
Allocate meam arrays and fully implement force calculation
2023-01-10 15:14:14 -07:00
f5a8a0c398
update examples. add abcfire variants
2023-01-10 16:28:18 -05:00
b419a98f0f
Identify segfault with arho params
2023-01-06 15:49:09 -07:00
9a8455f546
Merge pull request #3577 from bathmatt/kokkos-mliap-pytorch
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Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy a…
2023-01-06 14:24:10 -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
