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f2e7f5263e
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Added bd integrator for ellipsoidal particles as well.
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2020-12-16 16:14:13 +00:00 |
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f434797a3e
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Modify Tersoff/shift as a derived class
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2020-12-16 16:30:16 +02:00 |
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3103fe85f6
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Update Python_module.rst
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2020-12-15 19:16:29 -05:00 |
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94cbee7710
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Document the cmake KIM_EXTRA_UNITTESTS option
Document KIM_EXTRA_UNITTESTS option and it's pre-requisites.
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2020-12-15 15:50:15 -06:00 |
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f7dc7e3f3f
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add preset for use with PGI compilers (tested with version 20.11)
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2020-12-15 14:31:40 -05:00 |
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a7fa4739f5
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update reference
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2020-12-15 11:39:14 -05:00 |
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40d260dcc6
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Remove word kinetic
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2020-12-14 18:45:46 -05:00 |
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65d1594474
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Fix typo and adjust grammar
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2020-12-14 08:39:27 -05:00 |
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86ebe0a9d3
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Minor change to doc for bd/sphere.
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2020-12-13 16:56:00 +00:00 |
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524302e6e6
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whitespace
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2020-12-13 00:07:48 -05:00 |
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623f674ee5
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Merge branch 'master' into collected-small-changes
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2020-12-13 00:07:24 -05:00 |
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f81a17abbd
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Moved fix_bd_sphere to src/USER-MISC folder, examples to examples/USER/misc folder, and added one-liner on README file.
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2020-12-11 12:11:02 +00:00 |
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dbdb108512
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update temp/csvr manual
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2020-12-10 15:18:48 -05:00 |
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6078d22405
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Shifted Tersoff Potential
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2020-12-10 14:02:31 +02:00 |
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b8a7edfaa1
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Tried to distinguish MLIAP package with Python support from PYTHON package
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2020-12-09 17:27:20 -07:00 |
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4964a56974
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Tweaked build instructions
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2020-12-09 17:12:35 -07:00 |
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dab4c7409a
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Changes for pull request 2511.
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2020-12-09 21:04:23 +00:00 |
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50a9ac92a7
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update docs for MLIAP some more
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2020-12-09 10:28:27 -05:00 |
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161fdbd7ec
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whitespace
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2020-12-07 18:30:41 -05:00 |
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1e8391b324
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Merge branch 'master' into mliappy3
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2020-12-07 18:30:21 -05:00 |
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2ccb39b54c
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doc updates
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2020-12-07 18:08:13 -05:00 |
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3f5a896aab
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update build system to make it auto-adapt to include python support or not into MLIAP
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2020-12-07 17:35:10 -05:00 |
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d350f46a2c
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Fixed error in Wurtzite script and added more explanation
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2020-12-07 09:22:34 -07:00 |
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3c918029f0
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Added virial flag to fix_bd_sphere.
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2020-12-06 19:23:15 +00:00 |
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851f0775f1
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Fixed spelling errors
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2020-12-04 11:59:01 -07:00 |
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d1422aa109
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Removed MLIAPPY package from docs
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2020-12-03 19:46:19 -07:00 |
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05bd2c5375
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Added some author credits
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2020-12-03 19:37:07 -07:00 |
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664ed0f850
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Merge remote-tracking branch 'origin/mliappy2' into mliappy3
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2020-12-03 17:37:26 -07:00 |
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ca5c921702
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added brownian dynamics integrator fix bd/sphere.
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2020-12-03 13:00:21 +00:00 |
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bffd87a84f
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clarify docs
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2020-12-02 13:02:10 -05:00 |
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64f7ea6c38
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docs for boolean constraint logic
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2020-12-02 13:02:09 -05:00 |
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71827f0099
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update pair meam/spline docs to reflect limitations of the implementation
this closes #2500
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2020-12-01 19:06:54 -05:00 |
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63d8182ff3
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fix spelling
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2020-12-01 19:06:09 -05:00 |
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b5d43f1570
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Merge branch 'master' into small_changes
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2020-11-30 15:39:25 -05:00 |
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40dd4e57fb
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Merge pull request #2467 from jrgissing/bond/react-delete_atoms_bugfix
Bond/react: molecule keyword + bugfixes
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2020-11-30 15:35:14 -05:00 |
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ce3c92d52e
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Avoid duplicate doc target
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2020-11-30 14:55:35 -05:00 |
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0f27ba34b0
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whitespace
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2020-11-30 13:33:09 -05:00 |
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e0c87fc0b6
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Merge pull request #2419 from akohlmey/reset-invalid-image-flags
Reset invalid image flags on read_data
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2020-11-30 12:53:50 -05:00 |
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91f21fcd9e
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Merge pull request #2487 from akohlmey/collected-small-changes
Collected small changes and fixes
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2020-11-30 11:36:23 -05:00 |
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7555c82c09
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Merge pull request #2492 from lammps/balance-neigh-skin
separate cut planes by neigh skin for balance shift
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2020-11-29 17:05:27 -05:00 |
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bddbc516b5
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Merge branch 'master' into collected-small-changes
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2020-11-29 12:26:30 -05:00 |
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76f43f4c57
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Merge pull request #2440 from evoyiatzis/bond_gaussian
Bond & angle styles gaussian
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2020-11-29 10:13:51 -05:00 |
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62f5f3a3b8
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fix whitespace
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2020-11-27 15:17:39 -05:00 |
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5af15984e5
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fix typos and remove false false positive
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2020-11-27 15:16:32 -05:00 |
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35f2c9bdf2
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Several improvements to capabilities and build.
- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
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2020-11-26 12:40:28 -07:00 |
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2bb05d6f89
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Minor edits in Developer_unittest.rst
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2020-11-25 17:08:39 -05:00 |
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d5d151f34d
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complete first draft of unit test documentation
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2020-11-25 16:51:44 -05:00 |
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2868f37304
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update keyword summary
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2020-11-25 16:51:43 -05:00 |
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f0e4f9932f
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whitespace fixes
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2020-11-25 16:51:43 -05:00 |
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7f6638b681
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more unittest docs
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2020-11-25 16:51:43 -05:00 |
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