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46a9f0a08c
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change QM Python wrappers to use ENERGY instead of PE as MDI command
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2023-06-26 11:08:04 -07:00 |
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667ba0febb
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update README files to have more conventional options and settings
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2023-03-22 20:42:54 -04:00 |
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737ef160d2
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one more file
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2023-03-22 13:47:07 -06:00 |
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5e85baf919
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update of quantum code repos and instructions and log files
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2023-03-22 13:46:20 -06:00 |
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375eb46450
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README edits
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2023-03-22 09:24:04 -06:00 |
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c472821d67
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remove outdated MDI example folder
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2023-03-14 23:31:16 -04:00 |
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d459c3763d
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whitespace
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2023-03-14 13:53:04 -04:00 |
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c3dba53040
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update for more recent MDI and PySCF versions
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2023-03-14 13:52:56 -04:00 |
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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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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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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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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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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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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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