e4b1a33ced
Corrected error in temperature argument managment, added unit as a
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command-line parameter
2023-03-03 15:32:46 +01:00
eb750f0217
Adde temperature for BI as a command-line argument
2023-03-03 15:22:49 +01:00
4612cd94f0
Removed bits of useless force computation.
2023-03-03 15:12:27 +01:00
67d4893f6e
Added Warning section to pair_bi_tabulate.py file.
2023-03-03 15:10:36 +01:00
ed11cbd2c7
Updated tools/tabulate/README.md file to include pair_bi_tabulate.py
2023-03-03 15:04:46 +01:00
f23c2494ea
Created tool file tools/tabulate/pair_bi_tabulate.py
2023-03-03 14:49:38 +01:00
0e03569def
Merge branch 'develop' of github.com:/lammps/lammps into develop
2023-03-03 14:10:36 +01:00
df9bf18ed2
Merge pull request #3659 from stanmoore1/kk_deform_rigid
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Allow `fix deform/kk` to use rigid bodies, fix logic issues with Kokkos neigh list
2023-03-02 19:04:13 -05:00
2979296c02
Merge pull request #3666 from ndtrung81/gpu-cuda-mps
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Fixed GPU library builds with CUDA MPS
2023-03-01 21:02:27 -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
c2fe2b4360
Merge pull request #3661 from bathmatt/hippy-fixes
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Hippy fixes
2023-03-01 20:36:37 -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
2ccfe635ce
Removed the outdated CUDA_PROXY flag, using CUDA_MPS_SUPPORT consistently in CMake and traditional builds
2023-03-01 16:38:50 -06:00
ef6f4465af
Need to keep check for newton on
2023-03-01 13:05:22 -07:00
512eead15a
Fix logic issues in Kokkos neigh build
2023-03-01 12:08:33 -07:00
36ce91c634
Merge branch 'develop' of github.com:lammps/lammps into kk_deform_rigid
2023-02-28 08:53:52 -07:00
2511872823
Updated GPU.cmake and Makefile.cuda_mps to not error out with exclusive process mode with the CUDA MPS server in use
2023-02-28 00:41:47 -06:00
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
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
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
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
2d4f2532ae
Allow fix_deform/kk to use rigid bodies
2023-02-23 14:58:59 -07:00
6b9911dd74
update unit test for correct fix wall/morse
2023-02-23 15:28:21 -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
cad3c5ba95
Fixed code to run with hippynn
2023-02-23 15:53:43 +01:00
fc0efd43fc
added kokkos functinos to the list of functions registered for ML-IAP
2023-02-23 15:53:43 +01:00
e422ae9477
improve error messages and make them consistent across variants
2023-02-23 09:40:51 -05:00
2e5bc2f6b7
add test example for validating custom potentials
2023-02-23 01:09:44 -05:00
34430c1047
add unit tests for fix wall/lepton and fix wall/table
2023-02-23 00:57:41 -05:00
b314f73ef4
update .gitignore and fix typo in doc makefile
2023-02-23 00:40:07 -05:00
ec87c71064
add documentation for fix wall/lepton, fix wall/table and WallTabulate()
2023-02-23 00:35:25 -05:00
0dcb591ee8
add support to create tables for fix wall/table
2023-02-22 23:31:04 -05:00
a3ff40ccf0
fixes to avoid uninitialized or out-of-bounds memory accesses
2023-02-22 23:29:46 -05:00
b12facbd54
add fix wall/table
2023-02-22 19:06:07 -05:00
36ec4a098b
add fix wall/lepton
2023-02-22 19:06:07 -05:00
f4d8b2a57a
remove unused namespace import
2023-02-22 19:06:07 -05:00
94ac3895f9
enable and apply clang-format, improve error messages.
2023-02-22 19:06:07 -05:00
