LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity
1,979 Commits 30 Branches 18 Tags 80 MiB
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1979 Commits

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Author SHA1 Message Date
Anthony Scemama
dd5291d90d Added exc_energy_error.py 2023-04-24 01:01:31 +02:00
Anthony Scemama
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
AbdAmmar
9d297795a4
Merge pull request #278 from AbdAmmar/dev-stable-tc-scf
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added jast 104 & 105
 2023-04-23 21:15:14 +02:00
AbdAmmar
e1dc8b9ec3 added jast 104 & 105 2023-04-23 21:14:17 +02:00
AbdAmmar
6e0f9b9549
Merge pull request #277 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
 2023-04-21 22:29:05 +02:00
Abdallah Ammar
195c7402cf DGEMM added and tested for Be(VDZ) 2023-04-21 22:22:25 +02:00
Abdallah Ammar
333d8a551c v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
Anthony Scemama
528bf20e1e Cleaning useless function
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2023-04-21 18:10:08 +02:00
Anthony Scemama
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
Anthony Scemama
551f664166 Merge branch 'io' into dev-stable 2023-04-21 15:45:32 +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
94662d3da0 Introduced JSON 2023-04-21 15:11:50 +02:00
ydamour
20d057b7d1 unecessary parameter 2023-04-21 13:44:51 +02:00
ydamour
f228b0a3a4 missing program 2023-04-21 13:43:49 +02:00
Anthony Scemama
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00
Anthony Scemama
750ec9ca00 Fix f77zmq
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2023-04-19 09:31:36 +02:00
Anthony Scemama
f66ee4343a Fixed minor bugs
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2023-04-18 16:02:43 +02:00
Anthony Scemama
2bd1a07b6c Fix zcat 2023-04-18 15:55:43 +02:00
Anthony Scemama
3632cb9c70 Fix -lzmq 2023-04-18 14:52:03 +02:00
Anthony Scemama
85ba1583d5 Fix configure for Linux 2023-04-18 14:45:44 +02:00
Anthony Scemama
6b4bf5b601 Raise error
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2023-04-18 14:41:08 +02:00
Anthony Scemama
5e555a2696 Update qpsh for Darwin 2023-04-18 14:34:11 +02:00
Anthony Scemama
1cbb555220 Added -std=legacy to gfortran files 2023-04-18 14:26:09 +02:00
Anthony Scemama
87bb3da4ed Merge macmini:qp2 into macos 2023-04-18 14:24:39 +02:00
ydamour
b71888f459 add mo optimization 2023-04-18 13:56:30 +02:00
ydamour
d6f7ec60f8 add mo localization 2023-04-18 13:22:46 +02:00
Anthony Scemama
538b6bf149 introduce std=legacy flag 2023-04-18 13:03:46 +02:00
ydamour
c687569bf4 create utils trust region 2023-04-18 13:01:25 +02:00
Anthony Scemama
d4a1e6e625 Merge macmini:qp2 into macos 2023-04-18 12:48:11 +02:00
Anthony Scemama
6a47bb309d Add python bash in bin 2023-04-18 12:47:54 +02:00
Anthony Scemama
d64dfb3d59 Python -> Python3 2023-04-18 12:45:15 +02:00
Anthony Scemama
e920be4587 python -> python3 2023-04-18 12:43:31 +02:00
Anthony Scemama
7a6598f6dd Fix oom killer on MacOS 2023-04-18 12:33:27 +02:00
Anthony Scemama
0db547ab4b Fix RSS on mac 2023-04-18 12:22:04 +02:00
Anthony Scemama
fd1494482f Fix create_executables_list.sh on Darwin 2023-04-18 11:37:26 +02:00
Anthony Scemama
b2a593dd2f Improved zcat 2023-04-18 11:28:44 +02:00
Anthony Scemama
b51679b35e Fix zcat 2023-04-18 11:23:20 +02:00
ydamour
0325e59ebe remove old utils_trust_region 2023-04-18 11:22:04 +02:00
ydamour
79c9d91d19 missing script ccsd 2023-04-18 11:20:36 +02:00
Anthony Scemama
a2b2c9958a Fixed huge_tlb flag on mac 2023-04-18 10:13:44 +02:00
Anthony Scemama
6757810f56 Added config/gfortran_macos.cfg 2023-04-18 10:10:28 +02:00
Anthony Scemama
b567cd891f Fix f77zmq 2023-04-18 10:00:38 +02:00
Anthony Scemama
5b6ecfa564 Improve thread-safety
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2023-04-17 17:03:16 +02:00
Anthony Scemama
44d8672974 OMP Critial around format_w_error
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2023-04-17 16:24:07 +02:00
AbdAmmar
53c20b430f
Merge pull request #11 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-04-16 20:03:00 +02:00
AbdAmmar
127837d92b
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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2023-04-16 20:02:49 +02:00
Abdallah Ammar
16a17f021a fixed inout problem 2023-04-16 19:47:00 +02:00
Abdallah Ammar
eea6758d26 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-16 19:27:22 +02:00
Abdallah Ammar
8a88bbb09d Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-04-16 03:43:32 +02:00
Abdallah Ammar
cc93d54f98 extract in better format 2023-04-16 03:43:28 +02:00