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fae0442130
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rerun examples with latest version
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2023-02-24 15:50:03 -07:00 |
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ed822f8002
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WIP
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2023-02-24 15:41:04 -05:00 |
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37d6014f40
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updated doc pages and README files
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2023-02-24 13:32:58 -07:00 |
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de98704e1e
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more syncing of fix mdi/qm and mdi/qmmm
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2023-02-24 07:46:56 -07:00 |
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d3ac4a728d
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fix bug in fix wall/morse that was computing the force incorrectly
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2023-02-23 15:22:38 -05:00 |
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6ae177f37e
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rename fix pimd to fix pimd/nvt (with backward compatibility)
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2023-02-23 12:26:42 -05:00 |
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2e5bc2f6b7
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add test example for validating custom potentials
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2023-02-23 01:09:44 -05:00 |
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8b16301e5f
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doc pages and sync qm vs qmmm fixes
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2023-02-22 17:21:40 -07:00 |
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17e1ed4869
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updates to README
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2023-02-16 10:27:45 -07:00 |
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76c00fe2ed
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fix MPI issue in PySCF wrapper
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2023-02-15 12:14:38 -07:00 |
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329dbd0485
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Updating doc/examples, moving forward comm to pre_force
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2023-02-15 11:00:19 -07:00 |
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04c22e86cd
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disable PySCF support for independent MDI coupling for now
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2023-02-13 11:16:56 -07:00 |
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c0e147dc57
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make bond/react examples more accurate
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2023-02-11 23:38:55 -05:00 |
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4f4a67fb45
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make fix md/qm more robust
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2023-02-10 12:38:55 -07:00 |
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32186b98f5
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more debugging
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2023-02-09 14:05:47 -07:00 |
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618e766d5f
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organize NWChem examples
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2023-02-08 16:06:45 -07:00 |
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2cd32d7e76
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clean up
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2023-02-08 12:54:34 -07:00 |
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10b20ec647
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more examples in QUANTUM/LATTE
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2023-02-08 12:48:50 -07:00 |
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3419bfa3f2
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LATTE examples dir
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2023-02-07 15:21:43 -07:00 |
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c60fd6f89d
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more debugging and examples with NWChem
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2023-02-06 18:06:04 -07:00 |
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08b9af89bb
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more work with NWChem
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2023-02-06 14:46:40 -07:00 |
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b7ed8828e7
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start adding QE support to exampes/QUANTUM
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2023-02-03 18:14:50 -07:00 |
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c45b9a5301
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more debugging
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2023-02-03 15:20:18 -07:00 |
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fd1823a890
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more debugging
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2023-02-03 08:00:58 -07:00 |
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751e33c70e
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more LATTE refactoring and debugging
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2023-02-02 18:16:45 -07:00 |
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12079c32de
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Merge branch 'develop' into fix-mdi-qmmm
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2023-02-02 13:10:55 -07:00 |
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5cf1bbff7c
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Merge branch 'develop'
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2023-02-02 15:07:05 -05:00 |
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b3262684af
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more LATTE debugging
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2023-02-01 17:15:25 -07:00 |
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c53ea66f39
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debgging for LATTE
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2023-02-01 14:20:27 -07:00 |
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090e61f0ec
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more debugging
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2023-02-01 11:31:15 -07:00 |
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a81e6693cd
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more work on LATTE interface
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2023-02-01 10:53:08 -07:00 |
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2b5ef8d93e
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add plugin input script
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2023-01-31 16:04:59 -07:00 |
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018a815398
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start work on LATTE wrapper
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2023-01-31 16:02:55 -07:00 |
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7c9068c34a
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correct nonPBC vs PBC calls to PySCF
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2023-01-31 13:31:42 -07:00 |
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b4ac95b225
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add support for NWChem in examples/QUANTUM
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2023-01-31 12:40:54 -07:00 |
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dc5980ab7e
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coments
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2023-01-31 08:04:25 -07:00 |
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be22256765
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edits
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2023-01-31 07:44:23 -07:00 |
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e7bcdc63e5
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add instructions for running 2-water QMMM PySCF problem
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2023-01-31 07:43:20 -07:00 |
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3b2647917f
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add PySCF to renamed examples/QUANTUM dir
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2023-01-30 15:45:07 -07:00 |
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f0578bbf63
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Merge branch 'develop'
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2023-01-29 13:27:54 -05:00 |
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3756520078
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Merge branch 'develop' into collected-small-fixes
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2023-01-26 21:48:42 -05:00 |
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3be1dd0488
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update PIMD examples
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2023-01-26 18:48:30 -05:00 |
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7f810ff59c
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update PIMD example1
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2023-01-26 18:27:58 -05:00 |
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2f8ba9dd32
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cleanup
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2023-01-26 15:47:22 -07:00 |
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6c8aec1ff4
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whitespace
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2023-01-26 15:35:08 -07:00 |
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f99853fab8
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Update example with new syntax
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2023-01-26 15:30:12 -07:00 |
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a7b357b951
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Rename example
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2023-01-26 15:10:01 -07:00 |
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b48d483fd6
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Merge branch 'develop' into msmeam-adr
# Conflicts:
# src/MEAM/pair_meam.cpp
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2023-01-26 15:46:34 -05:00 |
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19dab05b45
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Update liblammpsplugin.c
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2023-01-26 09:35:10 +02:00 |
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3714abec24
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Update liblammpsplugin.h
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2023-01-26 09:34:01 +02:00 |
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