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3fb7c6e48e
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Merge branch 'dev' into features_spack
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2020-03-18 11:46:46 +01:00 |
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be3aa1af71
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Removed divide by zero for travis
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2020-03-18 10:50:16 +01:00 |
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79f47d024b
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First python3 3 working installation
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2020-03-17 18:02:29 +01:00 |
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3d3c7fbc1a
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Merge branch 'features_python3' of github.com:QuantumPackage/qp2 into features_python3
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2020-03-17 16:16:10 +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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1a1d73cd6c
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Message for S2 eigenvalues
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2020-03-17 16:14:55 +01:00 |
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d9e2024554
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Cleaning in CIPSI
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2020-03-07 11:41:08 +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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22e54cecd1
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Fixed broken filter_integrals in h_apply
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2020-03-06 15:47:33 +01:00 |
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fa258a9bf0
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Merge localhost:qp2 into dev
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2020-03-06 13:57:08 +01:00 |
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2d81db3911
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More stable SCF
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2020-03-06 13:55:37 +01:00 |
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5951d4338a
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More robust SCF
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2020-03-06 13:36:46 +01:00 |
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ac35c8dbbb
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Added f77_zmq_free.h for gfortran
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2020-03-05 14:19:43 +01:00 |
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f79d5fbeb5
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Flags for AMD
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2020-03-05 09:36:52 +01:00 |
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28578c0562
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use zmq_f77_free.h
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2020-03-05 08:51:39 +01:00 |
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6ac5eb6da9
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Work in progress
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2020-03-03 15:49:45 +01:00 |
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882a8fd100
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Update configure
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2020-02-27 11:47:30 +01:00 |
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98b36f1185
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configure
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2020-02-27 10:34:04 +01:00 |
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a712441069
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Merge branch 'dev' into features_spack
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2020-02-27 10:19:40 +01:00 |
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4741f2f544
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Blanks at end of line
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2020-02-27 10:16:27 +01:00 |
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eac877dd44
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Removed dead code
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2020-02-26 23:30:38 +01:00 |
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3cf55e2676
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print_energy.irp.f
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2020-02-26 15:58:14 +01:00 |
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bfb3672e0e
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Merge branch 'dev' into features_spack
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2020-02-26 10:55:40 +01:00 |
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547fea1d58
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Sorted and uniqued REPLACE file
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2020-02-26 09:52:48 +01:00 |
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e4734e9480
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Removed old ZMQ-PT2 routines
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2020-02-26 09:48:31 +01:00 |
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78545fe7cd
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Work in progress
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2020-02-26 09:38:30 +01:00 |
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fd55b57ed7
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Rewrote configure
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2020-02-25 12:07:47 +01:00 |
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94bd90462e
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Added spack submodule
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2020-02-25 09:11:32 +01:00 |
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d2f09a7464
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Default rc
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2020-02-24 20:02:09 +01:00 |
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656d8c2365
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Update config files
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2020-02-21 11:28:18 +01:00 |
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e675192775
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Separated opam packages and ocaml in configure
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2020-02-20 21:05:52 +01:00 |
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a05ee8f97a
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Merge branch 'master' into features_spack
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2020-02-20 20:56:36 +01:00 |
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6676c9fa7b
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-02-20 20:53:20 +01:00 |
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5c404a21d9
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Merge branch 'master' into dev
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2020-02-20 20:51:32 +01:00 |
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08f3ba0d54
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Merge pull request #87 from QuantumPackage/features_ezfio_inside
EZFIO as a tar.gz inside QP
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2020-02-20 20:07:57 +01:00 |
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95d650cb17
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Merge pull request #86 from QuantumPackage/kgasperich-patch-1
Update occ_pattern.irp.f
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2020-02-20 20:02:35 +01:00 |
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Kevin Gasperich
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38a92488f6
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Update occ_pattern.irp.f
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2020-02-20 12:49:34 -06:00 |
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1e336c77c6
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Fixed EZFIO installation
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2020-02-20 19:41:30 +01:00 |
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d7978912bd
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Added the tgz of EZFIO for simplicity
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2020-02-20 19:33:42 +01:00 |
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20060d508c
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Working on Spack packaging
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2020-02-20 19:28:03 +01:00 |
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03d2781789
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Merge pull request #84 from QuantumPackage/master
Bugfix
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2020-02-17 12:41:27 -06:00 |
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cf906395fb
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Merge pull request #83 from QuantumPackage/bugfix
Bugfix
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2020-02-17 07:10:29 -06:00 |
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f820b4a16f
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Merge branch 'master' into bugfix
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2020-02-17 07:10:16 -06:00 |
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25247efd25
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Merge branch 'master' into bugfix
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2020-02-17 11:14:34 +01:00 |
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5ff385620c
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Fixed install
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2020-02-17 11:14:18 +01:00 |
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0dd66d22de
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Merge pull request #81 from QuantumPackage/master
Bugfix
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2020-02-12 17:36:10 -06:00 |
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2e1ed8ab79
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Merge pull request #78 from QuantumPackage/master
Bugfix
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2020-02-12 17:33:04 -06:00 |
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a2794cbb33
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Merge pull request #77 from QuantumPackage/bugfix
Python2 in resultsFile
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2020-02-12 15:31:40 -06:00 |
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978c0e5b3c
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Fixed wrong path
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2020-02-12 21:42:49 +01:00 |
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56cd9239fd
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Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
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2020-02-12 14:39:15 -06:00 |
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