Abdallah Ammar
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52894ba30e
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absolute PATH in Fortran I/O
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2024-10-31 15:42:22 +01:00 |
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Abdallah Ammar
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a6bc29e958
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avoid rm error message if file does not exist
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2024-10-31 11:16:55 +01:00 |
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Abdallah Ammar
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e0cee99d02
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absolute path for mkdir
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2024-10-31 11:12:18 +01:00 |
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Abdallah Ammar
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1f56026c29
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separete binary code and I/O when --working_dir is used
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2024-10-31 10:46:00 +01:00 |
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Abdallah Ammar
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f2ead7138b
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read mol geom from working dir
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2024-10-29 23:43:33 +01:00 |
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Abdallah Ammar
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567e77dd4a
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ERI dat -> binary
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2024-08-28 15:07:20 +02:00 |
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Pierre-Francois Loos
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1c7a98ba0e
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fix bug in PyDuck
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2023-12-14 11:16:44 +01:00 |
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Antoine Marie
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889ad27c20
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fixing nuclear energy
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2023-12-14 10:14:00 +01:00 |
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2ae4f95500
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new format for integrals write in file
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2023-09-08 11:02:51 +02:00 |
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324298fd84
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double float precision integrals
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2023-09-08 10:04:04 +02:00 |
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c19aff3a32
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change multiplicty option to 2S+1
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2023-09-06 13:33:41 +02:00 |
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8ffa4ff1a8
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fix python script for open shell
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2023-09-06 11:40:26 +02:00 |
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65ddd8df20
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remove MO.dat
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2023-07-18 09:20:07 +02:00 |
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989e0b9bd8
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remove qcaml for pyscf
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2023-07-03 14:33:48 +02:00 |
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