202a22ea68
Merge branch 'develop' into collected-small-changes
2023-02-28 11:27:26 -05:00
02190b82c2
link pair style hybrid/scaled to fix adapt and fix alchemy
2023-02-28 11:22:28 -05:00
a6eac92cd5
update list of pair styles that support fix adapt
2023-02-28 11:20:33 -05:00
a67d82c183
Merge pull request #3662 from akohlmey/fix-alchemy
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New fix command for alchemical transformations using multiple partitions
2023-02-27 21:07:21 -05:00
81a2d47c16
print warning about not checking lambda variable
2023-02-27 16:50:17 -05:00
446913f2f3
make ramp more flexible by defining lambda through a variable
2023-02-27 16:01:17 -05:00
83f936f31b
Update fix_alchemy.rst
2023-02-27 11:00:11 -07:00
095f1d328e
make non-polymorph functions and all data members protected.
2023-02-27 12:12:39 -05:00
8368b78f23
document the change in mass handling
2023-02-26 13:52:31 -05:00
0b5acdca51
convert hard error about invalid atom masses from EAM potentials to warning
2023-02-26 13:47:11 -05:00
2bd6cde4e8
add reference output
2023-02-26 00:19:39 -05:00
76c879c388
make sure that output variables are initialized
2023-02-26 00:16:03 -05:00
3e2b5dd9d3
small cleanup
2023-02-25 23:47:46 -05:00
666be5c3d9
add log files for example run
2023-02-25 23:47:34 -05:00
c9b22ba04f
mention pair style hybrid/scaled as alternative
2023-02-25 17:17:41 -05:00
bb17541c30
add simple example for transforming a pure metal into an alloy
2023-02-25 16:01:26 -05:00
2bad63c68e
add documentation
2023-02-25 14:09:14 -05:00
828b70fbfa
silence warning
2023-02-25 13:58:58 -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
d691d1db78
synchronize box dimensions at the beginning and when needed
2023-02-25 12:42:10 -05:00
81b0bb47be
allow dynamic groups with fix oneway
2023-02-25 12:03:05 -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
fdf5148238
don't store topology information with ghost atoms. they will be ignored.
2023-02-24 22:55:23 -05:00
6d12f7925b
first working implementation of fix alchemy. still w/o support for pressure and variable cell.
2023-02-24 19:02:11 -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
c5f29dee39
Merge pull request #3658 from akohlmey/collected-small-changes
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Collected small changes and bug fixes
2023-02-23 23:10:52 -05:00
6ae177f37e
rename fix pimd to fix pimd/nvt (with backward compatibility)
2023-02-23 12:26:42 -05:00
e422ae9477
improve error messages and make them consistent across variants
2023-02-23 09:40:51 -05:00
fc0d23965b
small cleanup
2023-02-22 16:48:01 -05:00
2542778fa8
Merge pull request #3656 from pnorbert/fix-deprecated-adios-init
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Fix the adios2::ADIOS constructor calls that were deprecated in adios…
2023-02-22 15:32:05 -05:00
febaf55afe
Fix the adios2::ADIOS constructor calls that were deprecated in adios 2.8 and removed in 2.9. The fix is backward compatible with older adios2 versions as well.
2023-02-22 07:28:00 -05:00
c647be0287
avoid segfault when atom style peri is used in a hybrid atom style
2023-02-21 18:11:59 -05:00
e86e67e8cd
Merge pull request #3655 from evoyiatzis/master
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More implementations of analytical expressions for compute born/matrix
2023-02-21 16:19:35 -05:00
1aa7a6c8b8
update from Aidan
2023-02-21 15:47:59 -05:00
6c5c93438c
update for ROCm 5.4.3 and CUDA 12.0
2023-02-21 15:00:48 -05:00
e3003ce294
Revert change in angle_cosine_shift.h
2023-02-21 16:09:58 +02:00
ea9a498fcf
Include method declaration in angle_cosine_shift.h
2023-02-21 15:54:13 +02:00
9611347d1b
Implement born_matrix in angle_cosine_delta.cpp
2023-02-21 15:47:59 +02:00
ee2b6315ec
Include method declaration in angle_cosine_delta.h
2023-02-21 15:46:34 +02:00
ca8a1b80d9
Implement born_matrix in angle_fourier_simple.cpp
2023-02-21 10:25:04 +02:00
994745bd53
Include method declaration in angle_fourier_simple.h
2023-02-21 10:23:18 +02:00
a86302beb7
Merge branch 'lammps:develop' into master
2023-02-21 10:20:44 +02:00
095e00e3e9
Merge pull request #3649 from akohlmey/collected-small-fixes
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Collected small fixes
2023-02-20 15:23:20 -05:00
2ea29affb8
Merge pull request #3653 from rohskopf/mliap-gradforce
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Eliminate gradforce loops in ML-IAP pair style
2023-02-20 14:09:30 -05:00
d5ba6f70f2
enable and apply clang-format
2023-02-20 12:48:39 -05:00
f7aae84cf6
make gradgradflag a compile time constant
2023-02-20 12:48:23 -05:00
c7eaee117e
eliminate gradgradflag class member and use flag from data class instead
2023-02-20 12:48:03 -05:00
a59e4a961b
Implement born_matrix in pair_lj96_cut.cpp
2023-02-20 16:38:41 +02:00
