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67574601ed
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Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
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2023-01-15 15:41:54 -06:00 |
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8af77c690c
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Merge branch 'develop' into amoeba-gpu
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2022-12-14 13:16:41 -06:00 |
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3c4b0a0c04
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expand homepage checker tool to check a few more folders and apply updates
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2022-10-24 10:58:39 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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2ef6a59c0a
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Merge branch 'develop' into amoeba-gpu
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2022-10-01 00:38:24 -05:00 |
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2b126a00b1
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update Pizza.py URLs
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2022-07-29 19:23:23 -04:00 |
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0dc9b31620
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import updated version of tinker2lmp from @sjplimp. fix whitespace.
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2022-07-29 19:11:25 -04:00 |
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288fd5add4
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Updated the python scripts under tools/tinker to the latest version in develop
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2022-07-19 15:18:17 -05:00 |
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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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212048d4cc
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modernize tinker2lmp scripts so they run with both python2.7 and python3.x
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2022-07-05 08:09:24 -04:00 |
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ea3467ab32
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benchmarking of replicated systems
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2022-06-01 13:19:47 -06:00 |
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501ef071c5
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revert to original pitorsion code
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2022-04-21 10:06:53 -06:00 |
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ee74d9761c
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reorder pitorsion atoms
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2022-04-20 09:41:06 -06:00 |
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353ebb11f1
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add README for tinker2lmp.py
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2022-04-18 16:52:34 -06:00 |
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d0af0fa456
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turn off terms for both amoeba and hippo
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2022-04-08 16:51:08 -06:00 |
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7a32832b88
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bug fixes
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2022-03-15 09:35:42 -06:00 |
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1dda3055c2
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enable tinker2lmp.py to generate bitorsions
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2022-03-14 14:31:03 -06:00 |
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bbe065e649
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initial version of fix pitorsion
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2022-03-09 15:37:19 -07:00 |
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844ea0ab8e
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UB testing
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2022-03-08 15:37:16 -07:00 |
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64becd5642
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move UB bonds to angle amoeba
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2022-03-08 13:28:11 -07:00 |
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7087dfc019
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bug fix for enumerating Urey-Bradley bonds
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2022-03-07 11:02:44 -07:00 |
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60b7da84db
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add comment of something to check
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2022-03-04 13:56:55 -07:00 |
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85d4312703
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add pitorsions to tinker2lmp.py
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2022-03-04 13:52:04 -07:00 |
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1f456a447c
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add support for Urey-Bradley H-H bonds
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2022-03-03 09:23:33 -07:00 |
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