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Fixed singles when no beta exc
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Improve 5idx
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Fix import_trexio
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Fixes for numerical orbitals in qp_import
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2023-05-12 21:38:01 +02:00 |
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allow no basis set
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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Raise error
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Improve extract_data
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Fix qp_extract_cipsi_data.py
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gitignore in include
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Fixing directories without NEED
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2023-02-06 11:46:04 +01:00 |
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Add cipsi_save.sh
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2022-04-11 23:55:17 +02:00 |
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Minor changes
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2022-01-28 20:50:10 +01:00 |
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OpenMP nested merged
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comments
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script to automatically add the omp irpf90 flags
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script test, omp flag
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Fix pseudos NaN
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Fixed
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Introduced ninja tidy
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2021-06-18 15:02:23 +02:00 |
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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Fix for LIB
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2021-05-05 17:56:46 +02:00 |
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Add LIB files in plugins
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2021-05-05 17:02:16 +02:00 |
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Gilles Frison
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added opam_installer_no_usr_bin.sh
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2021-04-15 15:46:41 +02:00 |
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1da715d8f2
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Faster compilation
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2020-12-15 18:40:37 +01:00 |
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Removed etc/ninja
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2020-12-04 10:49:39 +01:00 |
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2020-11-20 09:31:25 +01:00 |
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Thomas Applencourt
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a6e70c1c5f
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Fix space in size for EZFIO.cfg
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2020-10-15 11:01:58 -05:00 |
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Emmanuel Giner LCT
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4fa1cdd4d2
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Better regexp fon non-ascii files
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2020-03-31 19:02:03 +02:00 |
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Emmanuel Giner LCT
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a659174451
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cleaned some dirty non ascii character
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2020-03-31 18:40:20 +02:00 |
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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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