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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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