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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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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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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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523821d83e
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add extract() function to pair style lepton/coul for kspace compatibility
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2023-01-06 08:43:10 -05:00 |
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8813a65fe8
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make use of charges in Lepton expressions optional
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2023-01-06 08:01:26 -05:00 |
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bf63cccda4
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implement pair style lepton/coul and lepton/coul/omp
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2023-01-06 07:27:28 -05:00 |
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e460c3b6d5
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improve error messages
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2023-01-06 01:08:15 -05:00 |
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da9e117e47
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remove bogus comment
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2023-01-06 01:05:39 -05:00 |
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3f496905d6
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Merge branch 'develop' into lepton-package
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2023-01-06 00:44:28 -05:00 |
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69169031ba
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spelling
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2023-01-06 00:00:24 -05:00 |
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289d319a6c
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drop a few more command prompt characters
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2023-01-06 00:00:14 -05:00 |
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8dc7a37ba0
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register KOKKOS acceleration for pair style
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2023-01-05 23:59:32 -05:00 |
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84b8f3caa0
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remove bogus "extract" data from angle style amoeba test
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2023-01-05 23:43:19 -05:00 |
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01d9033e2d
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Merge branch 'develop' into collected-small-changes
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2023-01-05 23:36:45 -05:00 |
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8beb718b37
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require a minimum of 2 values for writing tables
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2023-01-05 23:28:20 -05:00 |
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66fff95455
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add unit tests for fix deform and fix nvt with options
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2023-01-05 23:01:52 -05:00 |
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2ee523bcfd
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update unit tests for bugfix in dihedral style table
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2023-01-05 23:01:45 -05:00 |
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a3d8cca25b
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add unit test for the extract method of angle styles
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2023-01-05 23:01:09 -05:00 |
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32347792ad
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follow the usual convention and call dihedral angle phi
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2023-01-05 23:00:33 -05:00 |
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6ccdc8df4f
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include force function in angle table example to show the need for correct unit conversion (force is energy per radian squared)
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2023-01-05 23:00:27 -05:00 |
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e05104a45e
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fix copy-n-paste issue
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2023-01-05 22:59:29 -05:00 |
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cd54c41276
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programming style
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2023-01-05 22:58:16 -05:00 |
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8d9a4d86ba
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flag member functions without side effect as const
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2023-01-05 22:56:30 -05:00 |
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f2e3b22222
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make created tables better suitable for human consumption
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2023-01-05 22:56:08 -05:00 |
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0df140876c
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fix subtle bug in stress tally for dihedral style table
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2023-01-05 22:54:27 -05:00 |
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e82eb9ecc4
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remove some legacy code and update for more recent code changes
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2023-01-05 22:53:42 -05:00 |
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ee48231bd6
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improve error messages
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2023-01-05 22:52:51 -05:00 |
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e48e5ad965
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update suffix handling to be consistent (also with pending fix pair changes)
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2023-01-05 22:51:49 -05:00 |
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73300b080b
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rephrase as requested by @sjplimp
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2023-01-05 22:47:50 -05:00 |
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3e053adfbe
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Print warning about unsorted custom dumps without atom IDs. Explain in manual.
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2023-01-05 22:44:32 -05:00 |
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56cb967991
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enforce consisten eigenvector signs for ML-POD parameter coefficients
This also updates the bundled coeffs file and reference outputs.
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2023-01-05 22:43:53 -05:00 |
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ef10719476
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add logic to rerun command to trigger dumps on expected steps or time
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2023-01-05 22:43:40 -05:00 |
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3bf527d070
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Merge pull request #3579 from akohlmey/linalg-in-cpp
Convert linalg library from Fortran to C++
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2023-01-05 21:16:06 -05:00 |
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843cc98531
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Merge pull request #3569 from jrgissing/type-labels-bond/react-examples
Type labels for bond/react examples
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2023-01-05 19:22:43 -05:00 |
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