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  • 82b7dfee15 [jenkins] remove my email Dylan Simon 2022-07-06 15:26:06 -0400
  • 143fde4b2c fix obsolote iw_or_w param in calc_mu Alexander Hampel 2022-07-04 16:50:52 -0400
  • f66445cf53 Set CPLUS_INCLUDE_PATH and LIBRARY_PATH in app4triqsvars.sh Nils Wentzell 2022-05-24 16:12:04 -0400
  • ec36d9418f
         Merge pull request #177 from jkarp314/sumk_mesh Alexander Hampel 2022-04-25 14:04:00 -0400
  • 7d02483a54 change NiO tutorial scripts to reflect changes to sumk Alexander Hampel 2022-04-22 18:29:38 -0400
  • 213016ee1c fix transport test, allow for parallel execution of tests Alexander Hampel 2022-04-15 10:31:14 -0400
  • 66b3719c9b improve performance of extract Gloc by factor 5! huge cleanup Alexander Hampel 2022-03-04 12:55:28 -0500
  • a36f2fdc61 fix spaghettis function and update test Alexander Hampel 2021-12-15 09:01:10 -0500
  • bb4682fafa warning in extract_G_loc if SumkDFT and Sigma have different mesh Jonathan Karp 2021-10-05 15:09:52 -0400
  • 5f2a0c763e make mesh parameter in lattice_gf a triqs mesh object Jonathan Karp 2021-10-05 14:13:17 -0400
  • 5c8071a6ac update docstrings and give warning in lattice_gf if with Sigma and mesh is given Jonathan Karp 2021-10-04 12:58:44 -0400
  • fc893a0f48 use mesh from Sigma instead of Sumk in lattice_gf Jonathan Karp 2021-09-23 13:44:50 -0400
  • 1e7c66805f fix bugs and tests Jonathan Karp 2021-08-30 15:58:30 -0400
  • 6df75d8c39 bug fixes Jonathan Karp 2021-08-27 17:46:17 -0400
  • ec8da69e34 edit SumKDFT class to take gf mesh at initialization and force Sigma to have that mesh Jonathan Karp 2021-08-27 17:31:07 -0400
  • d735c4a3b7
         Merge pull request #203 from materialstheory/unstable Alexander Hampel 2022-04-20 09:15:26 -0400
  • a913c07592 Split wannier90 tests up mmerkel 2022-04-19 17:03:49 +0200
  • fd90cc9c63 BUGFIX: changed character in QE output for reading occupations with Alexander Hampel 2022-04-15 10:55:16 -0400
  • 0b72ad7fce Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis mmerkel 2022-02-01 11:06:40 +0100
  • 50e50da931 Update 3.1 easybuild script with sha256 of release tarball Nils Wentzell 2022-03-24 10:14:15 -0400
  • 962b7798ed Update 3.1 easybuild script with sha256 of release tarball Nils Wentzell 2022-03-24 10:14:15 -0400
  • 2d7a5748d8 automatically use version number set by cmake in doc Alexander Hampel 2022-03-10 13:35:14 -0500
  • 03c1af557c automatically use version number set by cmake in doc Alexander Hampel 2022-03-10 13:25:16 -0500
  • d2f7326a80 automatically use version number set by cmake in doc Alexander Hampel 2022-03-10 13:25:16 -0500
  • 6c94c72a8f update README 3.1.0 Alexander Hampel 2022-03-09 12:28:30 -0500
  • d6e04091b0
         Merge pull request #208 from hschnait/new_gf_struct Alexander Hampel 2022-03-09 12:22:06 -0500
  • 320b2d2dfd remove gf_struct_flatten function and replace with triqs version Alexander Hampel 2022-03-09 09:15:10 -0500
  • d28fe3c1ef Update Changelog Hermann Schnait 2022-03-09 12:23:54 +0100
  • 23d689f8f7 Issue a Warning when old gf_struct is provided Hermann Schnait 2022-03-09 12:23:26 +0100
  • 4c44dbe2af Remove tkinter import (don't know how this ended up in the code) Hermann Schnait 2022-03-09 10:07:10 +0100
  • 507fe32308 Update Unit-Tests to new gfstruct hschnait 2022-03-08 18:50:17 +0100
  • c2a53ab835 Update Unit-Tests for new gf_struct hschnait 2022-03-08 18:49:40 +0100
  • c8806ddda8 Updatye SumkDFT_Tools to new gf_struct hschnait 2022-03-08 18:49:12 +0100
  • 660807fe25 Small bugfix in sumkdft hschnait 2022-03-08 18:22:57 +0100
  • 33200f9b8a Add backwards-compatibility in constructor of block_strucutre hschnait 2022-03-08 18:21:32 +0100
  • cbeb26cc7f Update trans_basis for new gf_struct convention. hschnait 2022-03-08 17:47:36 +0100
  • abf70b6ead Update map_gf_struct_solver function to new gf_struct convention hschnait 2022-03-08 17:38:50 +0100
  • 0a95ffd9d0 Modify block_structure for new gf_struct convention. hschnait 2022-03-08 17:22:48 +0100
  • 9bac476c5f Use rotloc matrix in add_dc only when use_rotations is True (Issue #190) Hermann Schnait 2022-03-07 16:40:08 +0100
  • a8338819f0 Update SumkDFT for new gf_struct hschnait 2022-03-08 14:35:01 +0100
  • 9ae739afd0 Update Docstrings in SK properties hschnait 2022-03-08 11:19:58 +0100
  • ca1b53e5c4 Use rotloc matrix in add_dc only when use_rotations is True (Issue #190) Hermann Schnait 2022-03-07 16:40:08 +0100
  • c4db7e6867 update documentation to use autosummary Alexander Hampel 2022-03-01 17:51:39 -0500
  • 9a512320d2 update changelog for 3.1.x Alexander Hampel 2022-03-01 16:59:27 -0500
  • 7d934429d4
         Merge pull request #206 from Lidra1/unstable Alexander Hampel 2022-03-01 12:51:39 -0500
  • 678fc126a8 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells Hermann Schnait 2022-03-01 09:31:01 +0100
  • e2b9a94297 Bugfix for analyse_block_structure in sumk_dft phibeck 2022-02-18 16:38:01 -0500
  • 94630a4495
         Merge pull request #205 from phibeck/sumk_bugfix Alexander Hampel 2022-03-01 12:01:03 -0500
  • f30d14fbd1 BUGFIX: changed character in QE output for reading occupations with negative k vector acarta 2022-03-01 14:51:37 +0100
  • 64dd1cb167 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells Hermann Schnait 2022-03-01 09:31:01 +0100
  • b12eebdf1b Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2022-02-28 15:19:41 -0500
  • 58298e35ea Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable Nils Wentzell 2022-02-28 15:18:51 -0500
  • 125eddfa7c [doc] Minor formatting correction in doc/documentation.rst Nils Wentzell 2022-02-28 11:57:08 -0500
  • b74b87fc4b Bump version number in conda/meta.yaml Nils Wentzell 2022-02-24 17:51:08 -0500
  • 3cd95dcd02 Bugfix for analyse_block_structure in sumk_dft phibeck 2022-02-18 16:38:01 -0500
  • b236ec2582 Deleted bugs and extra files Dario Fiore Mosca 2022-02-18 16:16:40 +0100
  • b5a85e3034 Squash app4triqs/3.1.x to reduce skeleton history when tracking Nils Wentzell 2022-02-17 16:58:35 -0500
  • 8362b69e28 properly load module and add toctree for class generation Alexander Hampel 2022-02-16 14:49:35 -0500
  • d9c66bf77f enable autosummary in sphinx Alexander Hampel 2022-02-16 09:16:49 -0500
  • 3f189294ca
         Update atm_desc.py Alexander Hampel 2022-02-17 09:35:24 -0500
  • f50b8f0514 remove .ipynb notebook checkpoints and bash install script Alexander Hampel 2022-02-17 09:32:20 -0500
  • dcb5456162 Update template for easybuild config file Nils Wentzell 2022-02-16 10:25:50 -0500
  • 4f183b9bb2 Run port_to_triqs3 script Nils Wentzell 2022-02-10 15:34:45 -0500
  • 3fe12ddaad Fixed tests and degenerate eigenvalue warning mmerkel 2022-02-10 19:02:44 +0100
  • 157d5d2549 [doc] Update Changelog for 3.1.0 Nils Wentzell 2022-02-07 17:06:18 -0500
  • 19b9815f59 First Implementation for NONCOLLINEAR calculations in VASP for VASP versions 6.* Dario Fiore Mosca 2022-02-04 12:07:11 +0100
  • ca15a52508 Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis mmerkel 2022-02-01 11:06:40 +0100
  • 289265af40 [jenkins] remove bouncing email address Dylan Simon 2022-01-25 19:33:42 -0500
  • 3b1d926dae [ghactions] Correction to build.yml for macos-11 Nils Wentzell 2022-01-24 14:55:00 -0500
  • 6cae099a1b [ghactions] Switch back to macos-11 workers as macos-12 ones are not yet available Nils Wentzell 2022-01-24 14:34:25 -0500
  • 63d06e5444 [ghactions] Switch from macos-11 to macos-12 Nils Wentzell 2022-01-20 16:33:39 -0500
  • 60b27ad3c9 [jenkins] Build argument -DBuild_Deps=Always no longer needed, is now the default Nils Wentzell 2022-01-20 15:38:11 -0500
  • 4b6cc21a2c [cmake] Fix warning in FindSphinx.cmake Nils Wentzell 2022-01-20 15:28:46 -0500
  • 67e07551f7 [ghactions] Fix: Run llvm install script for version 13 instead of 12 Nils Wentzell 2022-01-20 15:28:32 -0500
  • 558572de90
         Merge pull request #201 from phibeck/w90 Alexander Hampel 2021-12-20 15:44:07 -0500
  • 2e8d66ab5c Previous commit still not correct for multiple impurities. For now restrict to just a single impurity. phibeck 2021-12-17 14:01:26 -0500
  • 3a10b0366a
         Merge pull request #200 from phibeck/w90 Alexander Hampel 2021-12-17 15:34:22 -0500
  • 9a33958161 Bugfix in Wannier90COnverter such that add_lambda can be used for multiple impurities phibeck 2021-12-17 14:01:26 -0500
  • cd1672cad7
         Merge pull request #199 from phibeck/w90 Alexander Hampel 2021-12-16 16:41:51 -0500
  • a995f114ae This fix ensures than in the bloch_basis=False mode the complex diagonal components of the Hamiltonian are zero. If this is not checked it can lead to instabilities in the inversion for G_latt, which is a problem for ReFreq Green's functions phibeck 2021-12-15 17:35:39 -0500
  • 64bbe9925b
         Merge pull request #198 from AlynJ/unstable Alexander Hampel 2021-12-15 09:36:12 -0500
  • e2c038ae8a elk interface bug fixs Alyn James 2021-12-15 12:57:57 +0000
  • e58cd8c19d Bump clang version for github action build from 12 to 13 Nils Wentzell 2021-12-14 17:39:10 -0500
  • cdcb46dca9 [cmake] No longer set CPLUS_INCLUDE_PATH and LIBRARY_PATH in triqsvars.sh, already done through cmake target Nils Wentzell 2021-11-18 16:37:20 -0500
  • f82af2823c update gtest branch master -> main Alexander Hampel 2021-11-16 12:07:34 -0500
  • 32e399a384 [cmake] Fix googletest master branch was renamed to main Nils Wentzell 2021-11-16 12:06:40 -0500
  • 2350b99193
         add indmftpr helper script for dmftproj (#186) Alexander Hampel 2021-11-16 09:59:04 -0500
  • b15e9bef03 docstring fro init_dmftpr harrisonlabollita 2021-11-16 06:59:32 -0700
  • d63f4b1448
         Merge pull request #191 from phibeck/w90 Alexander Hampel 2021-11-15 15:22:01 -0500
  • e06653d7bb This fix in the Wannier90Converter makes the function find_rot_mat safer to use in case there are errors in finding the correct mapping. The converter will now abort if the agreement in mapping is below a user-definable threshold. phibeck 2021-11-12 17:22:05 -0500
  • b16374be5f add init_dmftpr to cmake lists and adapt documentation Alexander Hampel 2021-11-09 08:27:04 -0500
  • 0d25d7eb15 Update bin/init_dmftpr Harry LaBollita 2021-11-03 11:28:36 -0700
  • 0c4c63f917 Update bin/init_dmftpr Harry LaBollita 2021-11-03 11:28:28 -0700
  • ab7d2f5151 add basis from file harrisonlabollita 2021-11-02 10:28:52 -0700
  • df7c885705 fixed edge cases harrisonlabollita 2021-11-02 10:13:03 -0700
  • 5ff53d6dc6 minor tweaks harrisonlabollita 2021-10-18 09:44:56 -0700
  • 27f642b11d helper script to write inmdftpr file harrisonlabollita 2021-10-15 14:24:45 -0700
  • b8b1b6b77d
         Merge pull request #189 from phibeck/calc_density_correction_qe Alexander Hampel 2021-11-04 15:40:10 -0400
  • 48da44eda2 Adapt sumk_dft for charge self-consistency with Quantum Espresso phibeck 2021-04-26 16:30:43 -0400
  • 8fb173ef5a
         Merge pull request #185 from jkarp314/vectorize_omega Alexander Hampel 2021-10-14 08:12:30 -0400