Alexander Hampel
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3b635aaa31
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Merge pull request #226 from merkelm/unstable
Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5
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2022-10-24 14:08:20 -04:00 |
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mmerkel
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8de30d67fe
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Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5
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2022-10-19 11:28:33 +02:00 |
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Alexander Hampel
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335dd89738
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Merge pull request #222 from harrisonlabollita/unstable
transport kmesh check
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2022-10-10 16:39:42 -04:00 |
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Harrison LaBollita
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7517add910
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transport kmesh check
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2022-10-10 15:41:51 -04:00 |
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Alexander Hampel
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aab83893cf
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Merge pull request #218 from dariofiosca/unstable
Non-collinear projectors VASP.6.
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2022-10-05 17:02:14 -04:00 |
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Alexander Hampel
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51d4ef2a27
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fix outstanding issues and formatting
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2022-10-05 16:29:01 -04:00 |
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Alexander Hampel
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d36467402e
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remove debug output, revert to pre-PR
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2022-10-05 16:29:01 -04:00 |
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Dario Fiore Mosca
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39f6af050c
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Non-collinear projectors VASP.6.
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2022-10-05 16:29:01 -04:00 |
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Alexander Hampel
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97afc3061e
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fix misusage of GfImFreq in create_gf
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2022-10-05 16:28:31 -04:00 |
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Nils Wentzell
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64ad0ad904
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[ghactions] Switch osx build to macos-12
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2022-07-07 16:46:40 -04:00 |
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Alexander Hampel
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2497484626
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start changelog for unstable and fix python test
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2022-07-07 09:33:16 -04:00 |
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Dylan Simon
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82b7dfee15
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[jenkins] remove my email
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2022-07-06 15:26:06 -04:00 |
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Alexander Hampel
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143fde4b2c
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fix obsolote iw_or_w param in calc_mu
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2022-07-04 16:50:52 -04:00 |
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Nils Wentzell
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f66445cf53
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Set CPLUS_INCLUDE_PATH and LIBRARY_PATH in app4triqsvars.sh
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2022-05-24 16:12:56 -04:00 |
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Alexander Hampel
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ec36d9418f
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Merge pull request #177 from jkarp314/sumk_mesh
have user specify frequency mesh when initializing SumKDFT object
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2022-04-25 14:04:00 -04:00 |
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Alexander Hampel
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7d02483a54
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change NiO tutorial scripts to reflect changes to sumk
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2022-04-22 18:29:38 -04:00 |
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Alexander Hampel
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213016ee1c
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fix transport test, allow for parallel execution of tests
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2022-04-20 11:36:10 -04:00 |
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Alexander Hampel
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66b3719c9b
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improve performance of extract Gloc by factor 5! huge cleanup
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2022-04-20 11:36:10 -04:00 |
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Alexander Hampel
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a36f2fdc61
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fix spaghettis function and update test
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2022-04-20 11:36:10 -04:00 |
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Jonathan Karp
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bb4682fafa
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warning in extract_G_loc if SumkDFT and Sigma have different mesh
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2022-04-20 11:36:10 -04:00 |
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Jonathan Karp
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5f2a0c763e
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make mesh parameter in lattice_gf a triqs mesh object
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2022-04-20 11:36:10 -04:00 |
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Jonathan Karp
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5c8071a6ac
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update docstrings and give warning in lattice_gf if with Sigma and mesh is given
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2022-04-20 11:36:10 -04:00 |
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Jonathan Karp
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fc893a0f48
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use mesh from Sigma instead of Sumk in lattice_gf
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2022-04-20 11:36:10 -04:00 |
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Jonathan Karp
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1e7c66805f
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fix bugs and tests
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2022-04-20 11:36:10 -04:00 |
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Jonathan Karp
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6df75d8c39
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bug fixes
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2022-04-20 11:36:10 -04:00 |
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Jonathan Karp
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ec8da69e34
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edit SumKDFT class to take gf mesh at initialization and force Sigma to have that mesh
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2022-04-20 11:36:10 -04:00 |
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Alexander Hampel
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d735c4a3b7
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Merge pull request #203 from materialstheory/unstable
Updated W90 converter: bug fixes for SOC, code restructured, more tests
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2022-04-20 09:15:26 -04:00 |
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mmerkel
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a913c07592
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Split wannier90 tests up
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2022-04-19 17:03:49 +02:00 |
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Alexander Hampel
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fd90cc9c63
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BUGFIX: changed character in QE output for reading occupations with
Co-authored-by: alberto-carta
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2022-04-15 10:55:16 -04:00 |
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mmerkel
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0b72ad7fce
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Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis
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2022-04-15 10:51:37 -04:00 |
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Nils Wentzell
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50e50da931
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Update 3.1 easybuild script with sha256 of release tarball
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2022-03-24 10:15:19 -04:00 |
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Alexander Hampel
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2d7a5748d8
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automatically use version number set by cmake in doc
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2022-03-10 13:35:14 -05:00 |
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Alexander Hampel
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d2f7326a80
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automatically use version number set by cmake in doc
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2022-03-10 13:25:16 -05:00 |
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Alexander Hampel
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6c94c72a8f
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update README
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2022-03-09 12:28:30 -05:00 |
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Alexander Hampel
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d6e04091b0
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Merge pull request #208 from hschnait/new_gf_struct
Modify gf_struct to be in line with triqs/3.1.x
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2022-03-09 12:22:06 -05:00 |
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Alexander Hampel
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320b2d2dfd
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remove gf_struct_flatten function and replace with triqs version
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2022-03-09 09:15:10 -05:00 |
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Hermann Schnait
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d28fe3c1ef
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Update Changelog
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2022-03-09 12:23:54 +01:00 |
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Hermann Schnait
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23d689f8f7
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Issue a Warning when old gf_struct is provided
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2022-03-09 12:23:26 +01:00 |
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Hermann Schnait
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4c44dbe2af
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Remove tkinter import (don't know how this ended up in the code)
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2022-03-09 10:07:10 +01:00 |
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hschnait
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507fe32308
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Update Unit-Tests to new gfstruct
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2022-03-08 18:50:17 +01:00 |
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hschnait
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c2a53ab835
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Update Unit-Tests for new gf_struct
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2022-03-08 18:49:40 +01:00 |
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hschnait
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c8806ddda8
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Updatye SumkDFT_Tools to new gf_struct
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2022-03-08 18:49:12 +01:00 |
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hschnait
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660807fe25
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Small bugfix in sumkdft
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2022-03-08 18:22:57 +01:00 |
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hschnait
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33200f9b8a
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Add backwards-compatibility in constructor of block_strucutre
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2022-03-08 18:21:32 +01:00 |
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hschnait
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cbeb26cc7f
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Update trans_basis for new gf_struct convention.
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2022-03-08 17:47:36 +01:00 |
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hschnait
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abf70b6ead
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Update map_gf_struct_solver function to new gf_struct convention
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2022-03-08 17:38:50 +01:00 |
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hschnait
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0a95ffd9d0
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Modify block_structure for new gf_struct convention.
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2022-03-08 17:22:48 +01:00 |
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Hermann Schnait
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9bac476c5f
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Use rotloc matrix in add_dc only when use_rotations is True (Issue #190)
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2022-03-08 09:39:09 -05:00 |
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hschnait
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a8338819f0
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Update SumkDFT for new gf_struct
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2022-03-08 14:35:01 +01:00 |
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hschnait
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9ae739afd0
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Update Docstrings in SK properties
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2022-03-08 11:19:58 +01:00 |
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