eginer
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a298349f8a
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fixed DFT potential for n_states gt 1
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2019-02-11 17:04:44 +01:00 |
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eginer
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5839f66aad
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modif TODO
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2019-02-11 15:52:49 +01:00 |
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eginer
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e41e34be58
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Merge branch 'develop' into develop_manu
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2019-02-01 16:29:52 +01:00 |
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ca26262907
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Type error in sending
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2019-01-31 17:57:36 +01:00 |
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e62dd629c4
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Longer tasks
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2019-01-31 17:43:06 +01:00 |
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d76f39527d
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Update mini in slaves
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2019-01-31 17:28:54 +01:00 |
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8bd05b2c3f
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Asynchronous ZMQ
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2019-01-31 17:23:47 +01:00 |
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3cf722374b
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Improved openmp in selection
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2019-01-31 11:57:46 +01:00 |
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9b0d38fb7b
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Reduced RAM in pt2 slaves
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2019-01-31 11:26:13 +01:00 |
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97361aaf17
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Merge olympe:qp2 into develop
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2019-01-31 11:20:27 +01:00 |
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4289859204
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Introduced HF denominator
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2019-01-31 11:20:17 +01:00 |
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eginer
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ecaa190f63
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Merge branch 'develop' into develop_manu
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2019-01-30 18:38:08 +01:00 |
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eginer
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1ae6af7ce3
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changed the configure
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2019-01-30 18:28:52 +01:00 |
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Anthony Scemama
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34fae6be69
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Merge branch 'master' into develop
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2019-01-30 17:28:15 +01:00 |
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55baae2e11
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Doc
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2019-01-30 17:23:49 +01:00 |
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eginer
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ab5fd75524
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Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
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2019-01-30 11:47:08 +01:00 |
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eginer
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a20dfdee69
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changed the configure to add new functionals
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2019-01-30 11:43:36 +01:00 |
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876c9d5fb4
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Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
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2019-01-30 11:11:34 +01:00 |
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7521d3da46
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Folder -> directory
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2019-01-29 23:10:00 +01:00 |
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8f4450f8c5
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Reduced ZMQ buffers
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2019-01-29 21:48:59 +01:00 |
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eginer
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9762b51df5
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added new feature for new dft functionals
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2019-01-29 18:49:25 +01:00 |
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8e6603c85a
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Forgot files
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2019-01-29 18:28:15 +01:00 |
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f4bff28cd1
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Warnings in documentation
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2019-01-29 17:09:08 +01:00 |
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eginer
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3315d9855d
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added dft_one_e
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2019-01-29 16:13:43 +01:00 |
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eginer
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dd5a451679
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corrected the laplacians of aos
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2019-01-29 16:08:28 +01:00 |
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7fc9d2540f
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Fixing travis
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2019-01-28 22:01:50 +01:00 |
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c35594edd3
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Fixing Davidson
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2019-01-28 13:00:59 +01:00 |
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e8c0ba6ca0
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Merge branch 'develop' of https://github.com/QuantumPackage/qp2 into develop
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2019-01-28 12:46:28 +01:00 |
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0c88a04ec8
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Tuned pt2_F
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2019-01-28 12:46:08 +01:00 |
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102084fa59
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Add support for symbolic link which target qpsh
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2019-01-28 11:32:06 +01:00 |
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ef5c0357d7
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Add support for symbolic link which target qpsh
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2019-01-28 11:31:29 +01:00 |
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89d3f6312d
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Fixing Davidson
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2019-01-27 22:43:44 +01:00 |
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29ec5aeea3
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Fixed tests
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2019-01-27 22:12:25 +01:00 |
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dcbce52da1
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Fixed Davidson
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2019-01-27 21:58:36 +01:00 |
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cd79047f1c
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Fixing Davidson
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2019-01-27 19:04:20 +01:00 |
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318b1af239
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Fixing Davidson
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2019-01-26 19:13:31 +01:00 |
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f1e14f0851
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Fixing Davidson
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2019-01-26 12:37:25 +01:00 |
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da61f60ba4
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Merge branch 'master' into develop
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2019-01-26 12:36:44 +01:00 |
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63fcb619aa
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Fixing MPI Davidson
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2019-01-26 11:29:57 +01:00 |
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de1ea90b1e
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Fixed memory in pt2 slaves
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2019-01-26 10:56:39 +01:00 |
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263b724e1a
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Fixing large parallel runs
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2019-01-26 10:34:22 +01:00 |
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32d0d5eb1c
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Fixing qp_export
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2019-01-26 01:51:22 +01:00 |
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2c4aa08edb
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Fixing qp_export
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2019-01-26 01:48:32 +01:00 |
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2172a8cc3f
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Fixed qp_export
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2019-01-26 00:56:59 +01:00 |
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aed146282e
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optimized gfortran configuration
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2019-01-25 18:59:21 +01:00 |
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5329056ef8
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Merge branch 'develop' of https://github.com/QuantumPackage/qp2
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2019-01-25 17:13:07 +01:00 |
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0992b52dcf
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Added error messages in davidson slave
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2019-01-25 17:02:44 +01:00 |
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fe86a9b9ed
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README
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2019-01-25 16:51:27 +01:00 |
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f4efe0009a
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Added missing gitignore files
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2019-01-25 16:40:01 +01:00 |
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eadc204b92
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Added external directory
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2019-01-25 16:39:19 +01:00 |
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