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b5c079ff91
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Merge remote-tracking branch 'upstream/develop' into develop
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2022-07-15 16:40:56 -06:00 |
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151a7f7039
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Merge pull request #3336 from MolSSI-MDI/mdi_fix
Minor improvements and bugfixes to the mdi/qm fix
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2022-07-15 16:57:18 -04:00 |
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3761cff688
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Merge pull request #3331 from jrgissing/bond/react-bugfixes
Bond/react bugfixes
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2022-07-15 16:18:30 -04:00 |
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2f3115372d
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Remove debug lines from fix_mdi_qm.cpp
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2022-07-15 20:00:44 +00:00 |
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a393569083
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Merge pull request #3343 from yskmiyazaki/style-sdk-update
Change package name CG-SDK to CG-SPICA and add a function type LJ12-5 to the package
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2022-07-15 14:54:41 -04:00 |
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70eec9a55c
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Merge pull request #3339 from jtclemm/patch_contact_atom
Redoing groups in compute contact/atom
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2022-07-15 14:47:03 -04:00 |
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8b1734d4c3
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whitespace
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2022-07-15 12:18:15 -04:00 |
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897d9de2ed
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whitespace
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2022-07-15 12:16:15 -04:00 |
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d05c4b529a
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Add natoms check to mdi/qm fix
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2022-07-15 15:22:07 +00:00 |
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4c7825e5c7
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Inverting if statements
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2022-07-15 09:20:07 -06:00 |
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93e165abf9
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Merge pull request #3346 from AkosSeres/develop
Fix bug in vtk dump
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2022-07-15 04:25:40 -04:00 |
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5b0313f758
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cosmetic
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2022-07-14 19:13:49 -04:00 |
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df2e16cc23
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Fix bug in vtk dump
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2022-07-14 16:57:19 +02:00 |
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e41976e17e
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Update Errors_warnings.rst
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2022-07-13 11:51:50 -04:00 |
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b55cf30cb8
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Update Errors_messages.rst
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2022-07-13 11:39:30 -04:00 |
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62d0277f34
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Merge pull request #3341 from stanmoore1/hybrid_cutoffs
Add pair_modify option to allow separate cutoffs for each neigh list …
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2022-07-13 10:51:55 -04:00 |
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007ad7c4b2
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Merge pull request #2898 from lammps/amoeba
Add support for AMOEBA and HIPPO force fields
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2022-07-13 04:59:40 -04:00 |
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f78bdf80e6
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whitespace
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2022-07-13 03:19:25 -04:00 |
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4a747fa40c
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Merge branch 'develop' into amoeba
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2022-07-13 03:14:39 -04:00 |
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5087ae19c8
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cross-reference neighbor multi and point out differences and benefits
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2022-07-13 03:11:40 -04:00 |
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ad2f7bcc44
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Add missing dependency
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2022-07-12 13:49:03 -06:00 |
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5986c607d0
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Add logic to only select intel/omp trim
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2022-07-12 13:37:19 -06:00 |
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d63e450998
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Whitespace
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2022-07-12 10:44:54 -06:00 |
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be1396dab0
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Add trim methods for INTEL
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2022-07-12 09:58:00 -06:00 |
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1cc5b8aa95
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Add trim methods from OPENMP
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2022-07-12 09:14:52 -06:00 |
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d67ab73a89
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Revert 56dc342
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2022-07-12 09:13:07 -06:00 |
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bc79fc6fa3
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Clarify docs
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2022-07-12 08:26:39 -06:00 |
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56dc342b5b
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Disable trim from OPENMP and INTEL packages
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2022-07-12 08:25:20 -06:00 |
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4cb38038c8
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fix segfault in pair style hybrid/scaled due to unallocated data
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2022-07-12 00:14:53 -04:00 |
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f0d8ced6ff
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fix uninitialized variable bug
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2022-07-12 00:03:36 -04:00 |
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51ac15bdc7
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Fix sorting issue
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2022-07-11 17:06:12 -06:00 |
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a37121d425
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Merge pull request #3344 from akohlmey/read_dump_no_timestep
Add option to read_dump that prevents resetting the timestep
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2022-07-11 19:02:46 -04:00 |
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f795cf0001
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typo
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2022-07-11 11:22:06 -06:00 |
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66b99008ef
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Fix memory issue
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2022-07-11 11:18:54 -06:00 |
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6ffde544e1
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Change default
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2022-07-11 10:23:55 -06:00 |
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1bdaf9c99f
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Small tweak to clarify doc page
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2022-07-11 10:22:08 -06:00 |
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c817a495e7
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tweak README files
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2022-07-11 09:44:23 -06:00 |
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97824a6d46
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Fix logic issue
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2022-07-11 09:04:51 -06:00 |
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35afe94ec1
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fixed a line in CG-SPICA/README
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2022-07-11 11:52:45 +09:00 |
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aa11935e88
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updated .gitignore and Purge.list, and author info, and added URL to the SPICA web.
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2022-07-11 11:38:31 +09:00 |
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bf6ad1bb45
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add option to read_dump that prevents resetting the timestep
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2022-07-10 05:00:03 -04:00 |
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1ba2b56745
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Merge pull request #3342 from rohskopf/compute-snap-apt-2
Extract bispectrum gradients in compute_snap without summing over neighbors.
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2022-07-09 16:28:37 -04:00 |
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ee8fa35355
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fix typo
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2022-07-09 16:07:55 -04:00 |
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9f309d56fe
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a few more programming style changes
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2022-07-09 16:06:21 -04:00 |
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b4424e77b1
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More cosmetic changes 2
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2022-07-08 13:32:51 -06:00 |
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e7f11a82ac
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More cosmetic changes
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2022-07-08 13:24:26 -06:00 |
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45a02e5239
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Cosmetic changes
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2022-07-08 13:07:49 -06:00 |
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ba2999dfbb
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Whitespace
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2022-07-08 10:04:33 -06:00 |
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31d88618c6
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Initialize variable
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2022-07-08 09:58:42 -06:00 |
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d6426d5e42
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Small tweak
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2022-07-08 09:50:19 -06:00 |
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