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a155ef8695
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add MEAM example to fire minimizer examples
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2023-01-12 23:26:30 -05:00 |
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0104824727
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remove min style fire/old
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2023-01-11 07:33:16 -05:00 |
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f5a8a0c398
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update examples. add abcfire variants
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2023-01-10 16:28:18 -05:00 |
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8800adf1cd
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fully integrate ABC-FIRE and make it a min_modify option
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2023-01-10 16:20:00 -05:00 |
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58097b2e5f
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fold abcfire code into MinFire class
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2023-01-09 20:49:57 -05:00 |
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b3396f109b
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Merge pull request #3589 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2023-01-09 19:07:03 -05:00 |
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f3b14bc39c
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Merge pull request #3576 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
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2023-01-09 16:25:24 -05:00 |
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f88bfbb6af
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use enumerators for symbolic constants to flag integrator and linesearch styles
also a small update to error, warning, and info output
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2023-01-09 13:32:04 -05:00 |
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d907baac83
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sync docs with fire minimizer code features
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2023-01-09 13:30:29 -05:00 |
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36fbf05ac0
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Merge pull request #3590 from akohlmey/lepton-zbl
Add a custom zbl() function to lepton pair styles
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2023-01-09 11:30:38 -05:00 |
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0d815a09a7
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add unit test for custom zbl() function
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2023-01-09 07:20:44 -05:00 |
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8e2f2922d6
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throw exception in case an unexpected derivative is requested
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2023-01-09 07:16:16 -05:00 |
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f34fd96185
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Fixed typos in compute efield/atom and bug with set charge for atom_style dieletric
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2023-01-09 00:26:30 -06:00 |
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954f6ed1f3
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fix double word
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2023-01-08 15:51:22 -05:00 |
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52b84c9776
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use_qscaled must be initialized in the constructor
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2023-01-08 14:07:46 -05:00 |
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4ab1ce5d7d
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consistently use Kokkos:: namespace prefix when calling deep_copy()
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2023-01-08 11:07:47 -05:00 |
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caa7940b34
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fix typo
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2023-01-08 11:03:32 -05:00 |
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f832a7ed46
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Merge branch 'develop' into dielectric-updates
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2023-01-08 10:52:30 -05:00 |
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32a6b70b01
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whitespace
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2023-01-08 10:52:23 -05:00 |
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5e837d23cc
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make sure member pointer is initialized and apply clang-format
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2023-01-08 04:43:43 -05:00 |
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3e06512418
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plug small memory leak
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2023-01-08 04:43:14 -05:00 |
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6c914a7e37
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add support for a custom zbl() function to lepton pair styles
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2023-01-08 01:26:41 -05:00 |
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d75e417a32
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modernize error message creation
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2023-01-07 16:39:28 -05:00 |
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334643b300
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avoid sprintf()
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2023-01-07 16:13:27 -05:00 |
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79820945f6
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correct computation of number of packages for unit test
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2023-01-07 15:55:04 -05:00 |
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d572d8f051
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avoid sprintf() through C++ features and libfmt
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2023-01-07 15:47:46 -05:00 |
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1556460b8f
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silence bogus warning about atom IDs with dump image/movie
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2023-01-07 15:18:29 -05:00 |
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141a6208a9
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avoid sprintf
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2023-01-07 07:45:11 -05:00 |
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fb3180eae8
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silence compiler warning
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2023-01-07 07:18:25 -05:00 |
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fc10c9d354
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MESONT package needs explicit dependencies because mesocnt bond depends on harmonic
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2023-01-06 22:18:50 -05:00 |
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d4e2200c8c
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restore building of simple bundled libraries
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2023-01-06 22:18:50 -05:00 |
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f1471725e9
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allow to always build the C++-only parts of the MESONT package
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2023-01-06 22:18:50 -05:00 |
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3036f8d4c6
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Conditionally support the CONFIGURE_DEPENDS flag for globbing of CMake 3.12 and later.
# Conflicts:
# cmake/Modules/Packages/COLVARS.cmake
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2023-01-06 22:18:50 -05:00 |
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a7ba11fee9
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mliappy fixes for kokkos support
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2023-01-06 22:18:49 -05:00 |
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6a8df032b6
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Merge pull request #3582 from athomps/sllod_variants
Implement sllod variants
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2023-01-06 21:55:10 -05:00 |
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be5cede69f
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Merge pull request #3551 from akohlmey/compute-efield-atom-wolf
Add new compute efield/wolf/atom command
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2023-01-06 20:29:38 -05:00 |
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aee93dbe69
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Merge pull request #3571 from akohlmey/lepton-package
LEPTON package using the Lepton library to compute forces from expression strings
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2023-01-06 18:41:18 -05:00 |
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fbbe66c8bd
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Merge branch 'develop' into lepton-package
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2023-01-06 17:53:23 -05:00 |
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a218071b2b
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Merge pull request #3574 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-01-06 16:24:19 -05:00 |
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b2226f9c70
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Merge pull request #3588 from srtee/electrode-intel
simplified intel suffix styles in ELECTRODE
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2023-01-06 15:33:00 -05:00 |
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7fd9086c65
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whitespace
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2023-01-06 14:44:18 -05:00 |
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f007eaf946
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Merge branch 'develop' into collected-small-changes
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2023-01-06 14:41:22 -05:00 |
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9a8455f546
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Merge pull request #3577 from bathmatt/kokkos-mliap-pytorch
Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy a…
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2023-01-06 14:24:10 -05:00 |
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ddc8ed8c2d
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Merge branch 'develop' into collected-small-changes
# Conflicts:
# src/dump.cpp
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2023-01-06 13:09:22 -05:00 |
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f6d8df5706
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add unit tests for lepton/coul
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2023-01-06 13:07:55 -05:00 |
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3878cfa9b0
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Merge pull request #3587 from akohlmey/collected-fixes
Collected fixes subset of pull request #3574
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2023-01-06 12:57:19 -05:00 |
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ce1e997de0
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do now write out per-type pair cutoff with kspace enabled
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2023-01-06 12:12:13 -05:00 |
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af72a957f8
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reorder lines, so syntax highlighting does not get messed up
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2023-01-06 10:07:05 -05:00 |
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909bbcfdbd
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a few more tweaks for consistency
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2023-01-06 09:03:00 -05:00 |
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92df9f1c71
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update docs
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2023-01-06 08:43:44 -05:00 |
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