Hermann Schnait
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9bc4643fdf
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Update unit tests and bugfixes in BlockStructure
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2019-07-18 14:15:43 +02:00 |
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Hermann Schnait
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bd228de768
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Add adapt_deg_shells method and call it in map_gf_struct
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2019-07-18 14:15:42 +02:00 |
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Hermann Schnait
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f695ccac7a
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Ignore imaginary part of the density when calculating mu
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2019-07-18 14:15:42 +02:00 |
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Hermann Schnait
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810b315c92
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Fixing TransBasis
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2019-07-18 14:15:42 +02:00 |
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Hermann Schnait
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d66950a043
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Remove show_warning again as it is not necessary anymore
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2019-07-18 14:15:37 +02:00 |
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Hermann Schnait
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a44f3d36f4
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Reworked Diagonalization function to ignore 'picked out' obitals (e.g. egs)
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2019-07-18 14:15:37 +02:00 |
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Hermann Schnait
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6623a39739
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Display transformation warnings only for relevant (solver) blocks
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2019-07-18 14:15:37 +02:00 |
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Hermann Schnait
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32356a06ba
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Calculate diagonalization in solver blocks
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2019-07-18 14:15:36 +02:00 |
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Hermann Schnait
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159ee1166e
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Thread show_warnings through to extract_gloc in SK
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2019-07-18 14:15:36 +02:00 |
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Hermann Schnait
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187499b00f
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Bugfixes in block_structure
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2019-07-18 14:15:36 +02:00 |
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Hermann Schnait
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ba79a7f708
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Modified map_gf_struct to remove degshells + update test case
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2019-07-18 14:15:35 +02:00 |
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Hermann Schnait
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743ff09cac
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Changed 'orb' parameter to 'ish' for consistency
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2019-07-18 14:15:35 +02:00 |
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Hermann Ulrich Schnait
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51275c772d
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Bugfix in Blockstructure Test
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2019-07-18 14:15:34 +02:00 |
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Gernot J. Kraberger
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1705e5268f
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blockstructure: adapt deg_shells in pick
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2019-07-18 13:56:54 +02:00 |
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Gernot J. Kraberger
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8e4c923d21
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[block_structure] create_matrix etc.
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2019-07-18 13:56:54 +02:00 |
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Gernot J. Kraberger
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f0b1599379
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SumkDFT: transform in calc_dc
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2019-07-18 13:56:53 +02:00 |
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Gernot J. Kraberger
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8130d6b9fc
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block_structure: pick_gf_struct_sumk with transformation
plus little bug fixes
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2019-07-18 13:56:53 +02:00 |
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Gernot J. Kraberger
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6a889fab8c
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block_structure: convert_gf with transformation
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2019-07-18 13:56:52 +02:00 |
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Gernot J. Kraberger
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ff40e8e0f0
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[doc] block_structure: small fixes
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2019-07-18 13:56:52 +02:00 |
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Gernot J. Kraberger
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e9bfb3ed2c
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block_structure: effective_transformation_solver
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2019-07-18 13:56:51 +02:00 |
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Gernot J. Kraberger
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bc78560ee1
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block_structure: add corr_to_inequiv
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2019-07-18 13:56:51 +02:00 |
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Gernot J. Kraberger
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2d48119876
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block_structure: effective_transformation_sumk
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2019-07-18 13:56:50 +02:00 |
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Gernot J. Kraberger
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31cb7a0ea4
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block_structure: prepare for transformation
this includes some TODOs that need to be fixed
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2019-07-18 13:56:49 +02:00 |
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Gernot J. Kraberger
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9076baf9d6
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sumk_dft: split transform_to_sumk_blocks from put_Sigma
this is done in a backward-compatible manner
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2018-10-08 21:29:49 +02:00 |
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Gernot J. Kraberger
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d8a2693123
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block_structure: introduce space parameter
in methods convert_gf, create_gf, check_gf
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2018-10-08 21:29:49 +02:00 |
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Gernot J. Kraberger
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ef979199af
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sumk_dft: split transform_to_solver_blocks from extract_G_loc
this is done in a backward-compatible manner
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2018-10-08 21:29:49 +02:00 |
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Gernot J. Kraberger
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d0f0c20865
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change isinstance for new TRIQS
this fixes test analyse_block_structure_from_gf
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2018-10-08 21:29:49 +02:00 |
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Gernot J. Kraberger
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f0de5c62b5
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block_structure: add gf_struct_***_list and _dict
now sumk is given in the list format and
solver is given in the dict format
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2018-10-08 21:29:49 +02:00 |
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Gernot J. Kraberger
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2b490d1485
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block_structure: convert_gf: add G_out, let G_struct be sumk
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2018-10-08 21:29:49 +02:00 |
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Gernot J. Kraberger
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6c908e9c6e
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block_structure: add check_gf method
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2018-10-08 21:29:49 +02:00 |
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Manuel
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ba0cfa9013
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Add doc to VASP converter concerning block structure
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2018-07-09 10:50:36 -04:00 |
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Manuel
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8a53a80e1e
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Fix a few documentation issue of the VASP converter
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2018-07-03 14:44:03 -04:00 |
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Manuel
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ad3a23196a
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Replace pytriqs with python.
There are still some more occurances of pytriqs.
Is on my list to be checked.
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2018-07-02 19:16:50 -04:00 |
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Nils Wentzell
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1bab92c721
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Merge tag '1.5'
Release 1.5
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2018-05-26 23:56:46 +02:00 |
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Manuel
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641dff8d01
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Error message fix for wien2k_converter (issue #93)
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2018-05-24 16:51:25 -04:00 |
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Manuel
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d0ea51a1f5
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Add make_copies in BlockGf construction.
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2018-05-02 16:07:51 -04:00 |
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Manuel
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07397ca42e
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Merge remote-tracking branch 'gernot/analyze_block_structure_from_gf' into analyze_block_structure_from_gf
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2018-05-02 11:40:38 -04:00 |
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Nils Wentzell
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9d87d0be15
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Updating import directives, minor correction to commit
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2018-05-01 11:55:31 +02:00 |
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leonid@cpht.polytechnique.fr
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5e17d333ee
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thermal cond. added to conductivity_and_seebeck
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2018-04-27 12:14:50 +02:00 |
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Gernot J. Kraberger
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f8731f1bfe
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Fix test
the testing threshold has to be more generous than the
analyzing threshold
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2018-04-03 17:11:59 +02:00 |
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Gernot J. Kraberger
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086573950b
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bugfix: blocks get added twice
Whenever both G and G^T support a symmetry,
the block is added twice. This commit prevents that...
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2018-03-30 15:46:40 +02:00 |
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Gernot J. Kraberger
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2c6149228a
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_get_hermitian_quantity_from_gf to avoid code duplication
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2018-03-28 16:28:52 +02:00 |
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Gernot J. Kraberger
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8d6d8b53c5
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SumkDFT: analyze_block_structure_from_gf for Gf Re/Im Time/Freq
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2018-03-19 11:09:31 +01:00 |
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Gernot J. Kraberger
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a63169e45f
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SumkDFT: check the supplied gf for every shell
in analyse_block_structure_from_gf and
analyse_deg_shells
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2018-03-01 16:09:24 +01:00 |
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Gernot J. Kraberger
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318c5a36e7
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SumkDFT: adapt symm_deg_gf to work with the new deg_shells
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2018-02-28 14:24:30 +01:00 |
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Gernot J. Kraberger
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25218746f4
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SumkDFT: analyse_block_structure_from_gf
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2018-02-28 14:24:30 +01:00 |
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Gernot J. Kraberger
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a8d86fd198
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BlockStructure: fix bug with bool comparison
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2018-02-28 14:24:30 +01:00 |
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Gernot J. Kraberger
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3dbc360173
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BlockStructure: update test
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2018-02-28 14:24:30 +01:00 |
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Gernot J. Kraberger
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7e82b3eee5
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BlockStructure: add deg_shells in str function
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2018-02-28 14:24:30 +01:00 |
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Gernot J. Kraberger
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c1daf2f789
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BlockStructure: show warnings only when above threshold
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2018-02-28 14:24:30 +01:00 |
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