 Anthony Scemama
|
43b83ee8e9
|
Better error message
|
2024-04-09 12:34:35 +02:00 |
|
Anthony Scemama
|
00859876d5
|
Fixed read/write in qp_edit
continuous-integration/drone/push Build is failing
Details
|
2024-03-18 17:53:22 +01:00 |
|
Anthony Scemama
|
a29c67a738
|
Implemented #322
continuous-integration/drone/push Build is failing
Details
|
2024-03-16 15:21:40 +01:00 |
|
Anthony Scemama
|
4f296efb66
|
Fixed qp_export_as_tgz
continuous-integration/drone/push Build is failing
Details
|
2023-12-05 17:19:47 +01:00 |
|
Anthony Scemama
|
d4d4393956
|
cas_ful -> cas_full
continuous-integration/drone/push Build is failing
Details
|
2023-11-11 16:13:23 +01:00 |
|
Anthony Scemama
|
6b4b7afbe4
|
Merge branch 'macos' into dev-stable
|
2023-10-23 15:30:35 +02:00 |
|
Anthony Scemama
|
8b34372baa
|
Merged erf modules, and moved mu_erf into hamiltonian module
|
2023-10-16 16:18:58 +02:00 |
|
Anthony Scemama
|
145e18f394
|
Fixed openmp bug
continuous-integration/drone/push Build is failing
Details
|
2023-09-26 18:39:13 +02:00 |
|
Anthony Scemama
|
cfd0c87505
|
Added script to import CHAMP Jastrow
continuous-integration/drone/push Build is failing
Details
|
2023-09-26 13:59:03 +02:00 |
|
Anthony Scemama
|
a493e15110
|
Fix int64 overflow in qp_import_trexio
continuous-integration/drone/push Build is failing
Details
|
2023-09-25 14:26:43 +02:00 |
|
Anthony Scemama
|
2c6bdd9bb9
|
Update EZFIO, and qp_import_trexio for UHF
|
2023-09-22 16:25:56 +02:00 |
|
Anthony Scemama
|
c44d624ceb
|
Added Jastrow parameters in EZFIO
continuous-integration/drone/push Build is failing
Details
|
2023-09-19 15:26:50 +02:00 |
|
Anthony Scemama
|
1e12eba42b
|
Changed how libraries are handled
|
2023-09-19 14:43:42 +02:00 |
|
Anthony Scemama
|
bb80a3c2a2
|
Minor fix in trexio import
|
2023-08-25 09:37:05 +02:00 |
|
Anthony Scemama
|
f9fdd1effd
|
python -> python3
|
2023-08-21 14:54:41 +02:00 |
|
Anthony Scemama
|
caa11f20ea
|
Fixed singles when no beta exc
continuous-integration/drone/push Build is failing
Details
|
2023-06-10 11:56:07 +02:00 |
|
Anthony Scemama
|
4cc8dae420
|
Improve 5idx
continuous-integration/drone/push Build is failing
Details
|
2023-06-02 20:32:31 +02:00 |
|
Anthony Scemama
|
3306d26e0e
|
Fix import_trexio
continuous-integration/drone/push Build is failing
Details
|
2023-05-31 11:47:53 +02:00 |
|
Anthony Scemama
|
f0ad63966a
|
Fixes for numerical orbitals in qp_import
continuous-integration/drone/push Build is failing
Details
|
2023-05-30 22:08:40 +02:00 |
|
Anthony Scemama
|
6289508c1e
|
Swapped indices in CCSD(T)
|
2023-05-13 13:54:24 +02:00 |
|
Anthony Scemama
|
b8804f058a
|
Moved qp_import_trexio.py
|
2023-05-12 21:38:01 +02:00 |
|
Anthony Scemama
|
a2627e7925
|
Introduced TREXIO in QP
|
2023-05-12 16:04:45 +02:00 |
|
Anthony Scemama
|
46e3faed3c
|
allow no basis set
continuous-integration/drone/push Build was killed
Details
|
2023-05-10 15:05:18 +02:00 |
|
Anthony Scemama
|
52da1de877
|
qp_extract_cipsi_data.py uses qp_json
|
2023-05-10 12:54:02 +02:00 |
|
Anthony Scemama
|
f314c5abc2
|
Added qp_json
|
2023-05-10 11:14:57 +02:00 |
|
Anthony Scemama
|
64bfddbb00
|
Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
continuous-integration/drone/push Build is failing
Details
|
2023-04-24 10:48:21 +02:00 |
|
Anthony Scemama
|
dd5291d90d
|
Added exc_energy_error.py
|
2023-04-24 01:01:31 +02:00 |
|
Anthony Scemama
|
a1debf8102
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-04-21 15:15:40 +02:00 |
|
Anthony Scemama
|
fc24491dbc
|
Merge branch 'master' into dev-stable
|
2023-04-21 13:09:34 +02:00 |
|
Anthony Scemama
|
f66ee4343a
|
Fixed minor bugs
continuous-integration/drone/push Build was killed
Details
|
2023-04-18 16:02:43 +02:00 |
|
Anthony Scemama
|
3632cb9c70
|
Fix -lzmq
|
2023-04-18 14:52:03 +02:00 |
|
Anthony Scemama
|
6b4bf5b601
|
Raise error
continuous-integration/drone/push Build is failing
Details
|
2023-04-18 14:41:08 +02:00 |
|
Anthony Scemama
|
fd1494482f
|
Fix create_executables_list.sh on Darwin
|
2023-04-18 11:37:26 +02:00 |
|
Anthony Scemama
|
b51679b35e
|
Fix zcat
|
2023-04-18 11:23:20 +02:00 |
|
Anthony Scemama
|
9c2fee6e1c
|
Improve extract_data
continuous-integration/drone/push Build was killed
Details
|
2023-04-14 12:39:17 +02:00 |
|
Anthony Scemama
|
86ad99a753
|
Fix qp_extract_cipsi_data.py
continuous-integration/drone/push Build is failing
Details
|
2023-04-13 19:41:04 +02:00 |
|
Anthony Scemama
|
d23227eb7e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build was killed
Details
|
2023-04-13 19:36:45 +02:00 |
|
Anthony Scemama
|
4c0de615fb
|
Fix qp_extract_cipsi_data.py
|
2023-04-13 19:36:39 +02:00 |
|
Anthony Scemama
|
65598f02d3
|
Merge branch 'dev-stable' into dev-stable-tc-scf
continuous-integration/drone/push Build was killed
Details
|
2023-03-28 14:36:34 +02:00 |
eginer
|
a38255cec9
|
added Hn.py
|
2023-03-28 12:43:15 +02:00 |
|
eginer
|
7aee93997a
|
added Hn.py
continuous-integration/drone/push Build was killed
Details
|
2023-03-23 13:08:09 +01:00 |
|
Anthony Scemama
|
c19f486670
|
Added qp_extract_cipsi_data.py
continuous-integration/drone/push Build was killed
Details
|
2023-03-21 17:31:53 +01:00 |
|
Anthony Scemama
|
d3bb04ec8d
|
Removed IO READ messages
|
2023-03-21 15:41:29 +01:00 |
|
eginer
|
29230b175d
|
added script_fci_tc.sh
continuous-integration/drone/push Build was killed
Details
|
2023-03-17 11:26:51 +01:00 |
|
eginer
|
edefcef1a3
|
added the get_fci_conv.sh script
continuous-integration/drone/push Build was killed
Details
|
2023-03-16 22:11:26 +01:00 |
|
Anthony Scemama
|
ce868eab0a
|
Added possible LIB file
|
2023-02-06 17:58:43 +01:00 |
|
Anthony Scemama
|
7a4a524574
|
gitignore in include
|
2023-02-06 17:57:07 +01:00 |
|
Anthony Scemama
|
2b82ad0d4f
|
Fixing directories without NEED
|
2023-02-06 11:46:04 +01:00 |
|
Anthony Scemama
|
19185c06f4
|
Add cipsi_save.sh
|
2022-04-11 23:55:17 +02:00 |
|
Anthony Scemama
|
dc42b639af
|
Minor changes
|
2022-01-28 20:50:10 +01:00 |