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ab785e8a89
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Add Coulomb sections in TIP4P page
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2020-07-03 11:37:11 -04:00 |
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52b92e743e
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Add missing reference
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2020-07-03 11:33:51 -04:00 |
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1815ab610e
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remove hard dependency and configure spelling extension only if it can load enchant properly
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2020-07-03 11:26:43 -04:00 |
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735f9ad592
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address logic error with check for KOKKOS version of hybrid styles
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2020-07-03 09:01:59 -04:00 |
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f9dc2b7ca8
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Added fix_bond_create_angle files
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2020-07-03 13:42:16 +01:00 |
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089c4ed5d9
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Added fix/bond/create/angle class and docu
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2020-07-03 09:21:00 +01:00 |
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17e419e251
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Merge branch 'master' into user-cgdna
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2020-07-03 08:19:48 +01:00 |
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2c64809cd8
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enlarge buffer for guessed file name
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2020-07-02 23:35:25 -04:00 |
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7e16a17f31
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use consistently the name of the (unaccelerated) pair style in the potential file reader error messages
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2020-07-02 23:23:25 -04:00 |
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0b298c7193
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add tests for supported and unsupported unit conversion when opening potentials
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2020-07-02 23:07:01 -04:00 |
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d331e75a14
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tweak test name
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2020-07-02 22:39:08 -04:00 |
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28bbb6afbc
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Doc page for compute mliap
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2020-07-02 17:09:10 -06:00 |
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07afe1c66d
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Added basic element map
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2020-07-02 16:14:15 -06:00 |
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40088f558c
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Revert "Added fix bond/create/angle code and docu"
This reverts commit 16eab647d4.
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2020-07-02 23:11:50 +01:00 |
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db43aadf09
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Got compute working for quadratic model
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2020-07-02 15:05:14 -06:00 |
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cae9788d42
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Changed the compute examples to expose effect of different list orderings
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2020-07-02 14:43:48 -06:00 |
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307f54611f
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use doubles to avoid multiple integer overflows in slope() function
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2020-07-02 16:43:00 -04:00 |
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f598ae7ebf
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update/add error message for using hybrid pair styles with KOKKOS
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2020-07-02 16:40:47 -04:00 |
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bf8043fdb8
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Correctly reproduced examples/in.snap.compute, not yet for quadratic case
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2020-07-02 14:34:11 -06:00 |
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bc36511767
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Correctly reproduced examples/in.snap.compute, not yet for quadratic case
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2020-07-02 14:32:47 -06:00 |
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3a014a5430
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add unit tests for some file operations
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2020-07-02 14:50:56 -04:00 |
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4660c043d8
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fix typo
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2020-07-02 13:31:02 -04:00 |
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a524eaf424
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add a few more tests
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2020-07-02 10:27:35 -04:00 |
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8929ba42cd
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enable exceptions by default when testing is enabled, so we can test for failures
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2020-07-02 09:50:15 -04:00 |
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c3fe0e77c2
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expose guesspath function and add unit test
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2020-07-02 09:13:57 -04:00 |
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2a4e51fa38
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Fixed a few problems, still not quite matching compute snap
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2020-07-01 17:11:02 -06:00 |
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84ee52a6e5
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add false positive
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2020-07-01 19:09:11 -04:00 |
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7350dd61d5
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Tweaked input to match snap/in.snap.compute
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2020-07-01 17:06:55 -06:00 |
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70d3d56944
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add minimal doc page for compute smd/ulsph/effm
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2020-07-01 18:44:24 -04:00 |
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ed56878271
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remove specific dump styles from overview page
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2020-07-01 18:43:53 -04:00 |
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791bb9f6d5
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Update mentions of soft variants
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2020-07-01 17:14:30 -04:00 |
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c57564252c
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Added descriptor file for compute mliap
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2020-07-01 15:07:37 -06:00 |
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aee3d9f2cd
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Generated working example, not quite correct
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2020-07-01 15:03:45 -06:00 |
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7671d12ef8
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added some more detail to the bond special doc page
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2020-07-01 14:55:48 -06:00 |
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0a18c52414
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Split pair_lj.rst into three files
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2020-07-01 14:27:06 -04:00 |
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c7a31aea97
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force environment variable
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2020-07-01 09:39:47 -04:00 |
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8d12581f16
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silence compiler warnings
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2020-07-01 09:39:37 -04:00 |
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558d2eb84f
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Merge pull request #2203 from akohlmey/collected-small-changes
Various small fixes and cleanups. Bugfixes for atom style hybrid
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2020-07-01 06:24:28 -04:00 |
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0a9dd81288
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silence compiler warnings
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2020-07-01 05:53:46 -04:00 |
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0363fe9b17
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revive (some) dead code and add missing force computation/addition
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2020-07-01 05:42:53 -04:00 |
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9c7005a91c
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It compiles, but not yet working
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2020-06-30 19:14:01 -06:00 |
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971ca4fe44
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add missing lines for atom_vec comm bugfix
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2020-06-30 19:20:34 -04:00 |
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503a1f2246
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still more dead code
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2020-06-30 18:44:00 -04:00 |
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8fd46095ae
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remove more dead code
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2020-06-30 18:41:09 -04:00 |
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9279431593
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bugfix for hybrid atom styles from @sjplimp fixing bug reported by @ohenrich
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2020-06-30 18:34:46 -04:00 |
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4492d61625
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dead code removal
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2020-06-30 18:14:47 -04:00 |
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778d431d4c
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reduce compiler warnings about unused parameters
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2020-06-30 18:08:25 -04:00 |
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10dcb08760
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remove unused variable
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2020-06-30 18:08:06 -04:00 |
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6af407d01e
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remove trailing whitespace
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2020-06-30 17:48:18 -04:00 |
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1035dcd4cc
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fix possible bug in compute sna
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2020-06-30 16:33:57 -04:00 |
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