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mirror of https://github.com/pfloos/quack synced 2024-12-22 20:35:36 +01:00
Commit Graph

15 Commits

Author SHA1 Message Date
Abdallah Ammar
3552975cee ensure QUACK_ROOT is defined 2024-11-01 10:59:35 +01:00
Abdallah Ammar
52894ba30e absolute PATH in Fortran I/O 2024-10-31 15:42:22 +01:00
Abdallah Ammar
a6bc29e958 avoid rm error message if file does not exist 2024-10-31 11:16:55 +01:00
Abdallah Ammar
e0cee99d02 absolute path for mkdir 2024-10-31 11:12:18 +01:00
Abdallah Ammar
1f56026c29 separete binary code and I/O when --working_dir is used 2024-10-31 10:46:00 +01:00
Abdallah Ammar
f2ead7138b read mol geom from working dir 2024-10-29 23:43:33 +01:00
Abdallah Ammar
567e77dd4a ERI dat -> binary 2024-08-28 15:07:20 +02:00
Pierre-Francois Loos
1c7a98ba0e fix bug in PyDuck 2023-12-14 11:16:44 +01:00
Antoine Marie
889ad27c20 fixing nuclear energy 2023-12-14 10:14:00 +01:00
2ae4f95500 new format for integrals write in file 2023-09-08 11:02:51 +02:00
324298fd84 double float precision integrals 2023-09-08 10:04:04 +02:00
c19aff3a32 change multiplicty option to 2S+1 2023-09-06 13:33:41 +02:00
8ffa4ff1a8 fix python script for open shell 2023-09-06 11:40:26 +02:00
65ddd8df20 remove MO.dat 2023-07-18 09:20:07 +02:00
989e0b9bd8 remove qcaml for pyscf 2023-07-03 14:33:48 +02:00