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4a8551be15
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Fixing previous commit
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2025-02-12 13:26:36 +01:00 |
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fe9ea75ae7
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Added Spd module in OCaml
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2025-02-11 19:02:00 +01:00 |
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33ff78d7b3
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Fixed TREXIO norm problems
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2025-01-21 16:04:20 +01:00 |
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eginer
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fe675fab92
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fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis
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2024-12-16 19:01:31 +01:00 |
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eginer
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e4b9e4a901
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fitting ok
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2024-12-12 12:32:41 +01:00 |
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b3930d977a
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Improvements to read cholesky integrals from a trexio file
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2024-10-04 21:52:05 +02:00 |
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7683786d11
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Add --args to gdb when -p gdb is used
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2024-09-27 14:15:48 +02:00 |
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de288449f5
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Fix dos files in qp_create
continuous-integration/drone/push Build is failing
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2024-04-22 13:45:51 +02:00 |
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9927328138
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Changed dummy into ghost
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2024-02-28 18:15:25 +01:00 |
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31bb892b65
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Better error message
continuous-integration/drone/push Build is failing
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2024-01-17 11:45:24 +01:00 |
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b25489e14c
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Fix modifying determinants before mo_label exists
continuous-integration/drone/push Build is failing
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2023-11-27 14:25:05 +01:00 |
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d4d4393956
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cas_ful -> cas_full
continuous-integration/drone/push Build is failing
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2023-11-11 16:13:23 +01:00 |
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f9fdd1effd
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python -> python3
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2023-08-21 14:54:41 +02:00 |
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24f91e9bec
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Choose a port number based on PID
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2023-06-11 12:01:33 +02:00 |
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f0ad63966a
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Fixes for numerical orbitals in qp_import
continuous-integration/drone/push Build is failing
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2023-05-30 22:08:40 +02:00 |
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46e3faed3c
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allow no basis set
continuous-integration/drone/push Build was killed
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2023-05-10 15:05:18 +02:00 |
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5df44b6b56
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Removed Cryptokit
continuous-integration/drone/push Build is failing
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2023-02-24 18:05:45 +01:00 |
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45e73b10ba
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Fix warning in OCaml
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2023-02-08 13:12:29 +01:00 |
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75c59840dd
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OCaml code modernization
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2023-02-07 16:11:25 +01:00 |
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2a98378fca
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Fix basis bugs when working on trexio
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2021-12-30 14:43:14 +01:00 |
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b2cb796d90
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Removed debug prints
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2021-12-10 18:43:05 +01:00 |
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13eee57e67
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Update for TREXIOv2
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2021-12-07 19:30:32 +01:00 |
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0bf0513fb1
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Added VERSION file
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2021-06-11 14:18:23 +02:00 |
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63d407e4d2
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Normalization in basis
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2021-06-01 19:46:15 +02:00 |
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1685e41258
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Added basis module for easy export
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2021-05-21 18:26:50 +02:00 |
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68b33e4b35
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Changed Symmetry into Angmom in OCaml
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2021-05-21 16:42:48 +02:00 |
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76b10b9bf2
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WIP
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2021-01-12 14:23:33 +01:00 |
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c413f07691
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Minor changes
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2020-12-15 23:46:19 +01:00 |
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e838868181
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Fixed Schwartz and added banned-excitations
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2020-09-25 15:14:56 +02:00 |
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8fdd44c6f0
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-05-29 00:11:16 +02:00 |
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2208d58c58
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Read only the n first atoms in xyz
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2020-05-29 00:11:10 +02:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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602e9e6fe7
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Working on normf
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2020-05-11 11:17:03 +02:00 |
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7239f5a5b8
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Clean ZMQ termination
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2020-04-06 00:37:52 +02:00 |
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95bf96feb9
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-03-18 16:43:44 +01:00 |
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44d73d232a
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Merge branch 'dev' into to_merge
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2020-03-18 16:29:48 +01:00 |
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a4331ec6e4
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Merge branch 'dev' into features_python3
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2020-03-17 16:15:47 +01:00 |
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77ca529072
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Perturbation type
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2020-03-06 18:12:04 +01:00 |
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a812993d8c
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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ad8adda841
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Documentation in configure
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2020-02-04 19:04:36 +01:00 |
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c22daadf40
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Moving to Python3.
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2020-01-27 22:30:01 +01:00 |
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514b3172fc
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Merge remote-tracking branch 'origin/dev' into features_periodic
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2020-01-13 14:14:01 +01:00 |
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9fd07ced0e
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Merge branch 'master' into dev
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2020-01-07 11:44:20 +01:00 |
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ff209ff451
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Fixed OCaml
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2019-12-02 23:53:10 +01:00 |
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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4dde03bf38
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Allow negative charges in qp_create_ezfio
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2019-11-26 14:27:48 +01:00 |
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35e8e70a1f
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removed warnings in ocaml
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2019-11-19 18:17:50 +01:00 |
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d00f55c28a
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Update EZFIO
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2019-10-27 23:48:25 +01:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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Emmanuel Giner LCT
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40239f100c
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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