Nils Wentzell
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b1d9229e83
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[py3] Use free function next(..) for generator expressions
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2020-04-08 17:41:14 -04:00 |
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Nils Wentzell
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6d5e04f006
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[py3] Use isinstance for proper type checking
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2020-04-08 17:41:14 -04:00 |
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Nils Wentzell
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484e10ef1f
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[py3] Be sure to properly use floor division in various places
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2020-04-08 17:41:06 -04:00 |
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Nils Wentzell
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2b673f7926
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[py3] In Python3 xrange was replaced by range
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2020-04-08 16:14:01 -04:00 |
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Nils Wentzell
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0598b5f0a4
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[py3] In python3 zip is identical to itertools.izip
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2020-04-08 16:13:51 -04:00 |
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Nils Wentzell
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97d4e0b402
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[py3] Run 2to3 -w -n **/*.py **/*.py.in
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2020-04-08 16:13:42 -04:00 |
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aichhorn
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c1fdfd1d8f
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Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC
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2020-04-07 20:50:37 +02:00 |
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Nils Wentzell
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2d4b9c6298
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[cmake] Use PYTHON_EXECUTABLE over PYTHON_INTERPRETER to be consistent with gtest, pybind ..
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2020-04-03 16:22:09 -04:00 |
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Nils Wentzell
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b70084789d
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[cmake] Make sure to properly use target_link_libraries with cpp2py modules
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2020-04-03 16:21:45 -04:00 |
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Nils Wentzell
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ed1e683b69
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Port py files to python3
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2020-04-03 16:21:07 -04:00 |
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Nils Wentzell
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68cac838cc
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Adjust hdf5 usage to changes in triqs/nda
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2020-04-03 16:20:03 -04:00 |
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Markus Aichhorn
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8e8ce2b67b
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Merge pull request #135 from the-hampel/unstable
Fixing a bug in the vasp converter for multiple sites per unit cell
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2020-04-02 12:49:35 +02:00 |
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Alexander Hampel
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d9a8271b4e
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updated test h5 file for LNO converter test, because of fixed bug
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2020-04-01 12:03:07 -04:00 |
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Alexander Hampel
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0e05d0687f
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fixed a index bug that produced empty projectors for a unit cells with multiple shells
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2020-04-01 11:13:28 -04:00 |
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Alexander Hampel
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bf8bfbe59b
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Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
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2020-04-01 11:09:11 -04:00 |
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hschnait
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ec2184259e
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Correct description of Transformation matrix
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2020-03-31 15:54:16 +02:00 |
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aichhorn
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5f2782980e
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worked on the sr2mgoso6 tutorial
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2020-03-31 09:43:05 +02:00 |
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aichhorn
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d6977d8bee
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cleaned up files in Sr2MgOsO6 doc
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2020-03-30 15:55:02 +02:00 |
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aichhorn
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a77844ea1a
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First draft of the Sr2MgOsO6 w/o SOC doc
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2020-03-30 15:46:54 +02:00 |
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aichhorn
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a3f792386e
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updated SOC doc
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2020-03-30 13:24:14 +02:00 |
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aichhorn
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d54f157e17
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changed default in calculate_diagonalisation_matrix to calculate in
solver structure
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2020-03-27 23:45:35 +01:00 |
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aichhorn
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3d649f0db5
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finalised doc on automatic basis rotations
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2020-03-27 23:40:06 +01:00 |
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Alexander Hampel
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c92e814211
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added missing info for marking equivalent sites
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2020-03-27 18:00:32 -04:00 |
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Alexander Hampel
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8b84af8d25
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Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
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2020-03-27 17:47:07 -04:00 |
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Alexander Hampel
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e84406b7cf
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added missing info for marking equivalent sites
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2020-03-27 17:46:36 -04:00 |
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aichhorn
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ae5720f75b
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added the basic BlockStructure documentation
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2020-03-27 11:58:25 +01:00 |
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Alexander Hampel
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a4020297b1
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fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required.
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2020-03-24 12:50:09 -04:00 |
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Nils Wentzell
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321bf87e8a
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[doc] Fix crosslinking with triqs and cthyb website
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2020-03-23 17:10:45 -04:00 |
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Nils Wentzell
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490bdd92af
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Minor changelog corrections
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2020-03-23 17:05:07 -04:00 |
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Nils Wentzell
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4ae585ac8b
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Add section on Anaconda packages to install page, Update Changelog for 2.2.1
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2020-03-23 17:00:36 -04:00 |
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Nils Wentzell
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afa9acb957
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Merge pull request #133 from Wentzell/PR_LICENSE_FILE
Add License and Authors file
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2020-03-23 16:41:08 -04:00 |
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Nils Wentzell
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8f663edee6
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Add Hermann Schnait to dft_tools Authors
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2020-03-23 16:12:11 -04:00 |
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Nils Wentzell
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6c814ab967
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Minor spellfix in Authors list
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2020-03-23 16:11:57 -04:00 |
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Nils Wentzell
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ec332a2195
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Add Alexander Hampel and Malte Schueler as Authors
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2020-03-23 16:10:15 -04:00 |
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Nils Wentzell
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9fb3d3dc82
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Add top-level LICENSE.txt, a copy of GPLv3 and a list of Authors
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2020-03-23 16:05:38 -04:00 |
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Nils Wentzell
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64f4cd2d60
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[jenkins] Specify FC=gfortran-9 consistently with app4triqs
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2020-03-10 15:22:09 -04:00 |
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aichhorn
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00194a4617
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Bugfix in calculate_density_matrix for purely imaginary off-diagonals
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2020-02-26 14:38:32 +01:00 |
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aichhorn
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3c998adb71
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[doc] First draft of the blockstructure documentation
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2020-02-26 14:06:01 +01:00 |
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aichhorn
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8e28518a31
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small bugfix with capital letters in BasisRotation
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2020-02-24 15:59:28 +01:00 |
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aichhorn
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ad0f2b54b9
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Reshuffled doc on SOC and Basisrotations
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2020-02-24 15:42:28 +01:00 |
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Alexander Hampel
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8c574f9abd
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added missing info for marking equivalent sites
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2020-02-20 09:31:29 -05:00 |
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aichhorn
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568e74464f
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updated README.txt
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2020-02-18 16:50:52 +01:00 |
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aichhorn
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1f2c0d3230
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Updated ChangeLog.md
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2020-02-18 16:30:03 +01:00 |
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aichhorn
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b647762349
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Merge branch 'merge_vasp2dmft' into unstable
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2020-02-17 15:19:58 +01:00 |
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aichhorn
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17592fe769
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Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
This reverts commit 6cedb8aaaa.
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2020-02-17 15:19:30 +01:00 |
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Alexander Hampel
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1d0dbf3985
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Merge pull request #129 from malte-schueler/merge_vasp2dmft
Merge vasp2dmft
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2020-02-14 15:56:19 -05:00 |
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Nils Wentzell
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6a61fe0740
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[Jenkins] Specify fortran compiler also for osx clang builds
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2020-02-12 09:43:15 -05:00 |
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Dylan Simon
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8784480829
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[jenkins] osx-gcc: switch to gcc 9
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2020-02-11 17:00:50 -05:00 |
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Dylan Simon
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0982a5f898
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[jenkins] osx-gcc: switch to gcc 9
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2020-02-11 14:08:10 -05:00 |
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Alexander Hampel
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25b76e567e
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implemented changes requested by @opeil
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2020-01-30 14:12:07 -05:00 |
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