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• d28fe3c1ef Update Changelog Hermann Schnait 2022-03-09 12:23:54 +01:00
• 23d689f8f7 Issue a Warning when old gf_struct is provided Hermann Schnait 2022-03-09 12:23:26 +01:00
• 4c44dbe2af Remove tkinter import (don't know how this ended up in the code) Hermann Schnait 2022-03-09 10:07:10 +01:00
• 507fe32308 Update Unit-Tests to new gfstruct hschnait 2022-03-08 18:50:17 +01:00
• c2a53ab835 Update Unit-Tests for new gf_struct hschnait 2022-03-08 18:49:40 +01:00
• c8806ddda8 Updatye SumkDFT_Tools to new gf_struct hschnait 2022-03-08 18:49:12 +01:00
• 660807fe25 Small bugfix in sumkdft hschnait 2022-03-08 18:22:57 +01:00
• 33200f9b8a Add backwards-compatibility in constructor of block_strucutre hschnait 2022-03-08 18:21:32 +01:00
• cbeb26cc7f Update trans_basis for new gf_struct convention. hschnait 2022-03-08 17:47:36 +01:00
• abf70b6ead Update map_gf_struct_solver function to new gf_struct convention hschnait 2022-03-08 17:38:50 +01:00
• 0a95ffd9d0 Modify block_structure for new gf_struct convention. hschnait 2022-03-08 17:22:48 +01:00
• 9bac476c5f Use rotloc matrix in add_dc only when use_rotations is True (Issue #190) Hermann Schnait 2022-03-07 16:40:08 +01:00
• a8338819f0 Update SumkDFT for new gf_struct hschnait 2022-03-08 14:35:01 +01:00
• 9ae739afd0 Update Docstrings in SK properties hschnait 2022-03-08 11:19:58 +01:00
• c4db7e6867 update documentation to use autosummary Alexander Hampel 2022-03-01 17:51:39 -05:00
• 9a512320d2 update changelog for 3.1.x Alexander Hampel 2022-03-01 16:59:27 -05:00
• 7d934429d4
  Merge pull request #206 from Lidra1/unstable Alexander Hampel 2022-03-01 12:51:39 -05:00
• 678fc126a8 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells Hermann Schnait 2022-03-01 09:31:01 +01:00
• e2b9a94297 Bugfix for analyse_block_structure in sumk_dft phibeck 2022-02-18 16:38:01 -05:00
• 94630a4495
  Merge pull request #205 from phibeck/sumk_bugfix Alexander Hampel 2022-03-01 12:01:03 -05:00
• f30d14fbd1 BUGFIX: changed character in QE output for reading occupations with negative k vector acarta 2022-03-01 14:51:37 +01:00
• 64dd1cb167 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells Hermann Schnait 2022-03-01 09:31:01 +01:00
• b12eebdf1b Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2022-02-28 15:19:41 -05:00
• 58298e35ea Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable Nils Wentzell 2022-02-28 15:18:51 -05:00
• 125eddfa7c [doc] Minor formatting correction in doc/documentation.rst Nils Wentzell 2022-02-28 11:57:08 -05:00
• b74b87fc4b Bump version number in conda/meta.yaml Nils Wentzell 2022-02-24 17:51:08 -05:00
• 3cd95dcd02 Bugfix for analyse_block_structure in sumk_dft phibeck 2022-02-18 16:38:01 -05:00
• b5a85e3034 Squash app4triqs/3.1.x to reduce skeleton history when tracking Nils Wentzell 2022-02-17 16:58:35 -05:00
• 8362b69e28 properly load module and add toctree for class generation Alexander Hampel 2022-02-16 14:49:35 -05:00
• d9c66bf77f enable autosummary in sphinx Alexander Hampel 2022-02-16 09:16:49 -05:00
• dcb5456162 Update template for easybuild config file Nils Wentzell 2022-02-16 10:25:50 -05:00
• 4f183b9bb2 Run port_to_triqs3 script Nils Wentzell 2022-02-10 15:34:45 -05:00
• 157d5d2549 [doc] Update Changelog for 3.1.0 Nils Wentzell 2022-02-07 17:06:18 -05:00
• 289265af40 [jenkins] remove bouncing email address Dylan Simon 2022-01-25 19:33:42 -05:00
• 3b1d926dae [ghactions] Correction to build.yml for macos-11 Nils Wentzell 2022-01-24 14:55:00 -05:00
• 6cae099a1b [ghactions] Switch back to macos-11 workers as macos-12 ones are not yet available Nils Wentzell 2022-01-24 14:34:25 -05:00
• 63d06e5444 [ghactions] Switch from macos-11 to macos-12 Nils Wentzell 2022-01-20 16:33:39 -05:00
• 60b27ad3c9 [jenkins] Build argument -DBuild_Deps=Always no longer needed, is now the default Nils Wentzell 2022-01-20 15:38:11 -05:00
• 4b6cc21a2c [cmake] Fix warning in FindSphinx.cmake Nils Wentzell 2022-01-20 15:28:46 -05:00
• 67e07551f7 [ghactions] Fix: Run llvm install script for version 13 instead of 12 Nils Wentzell 2022-01-20 15:28:32 -05:00
• 558572de90
  Merge pull request #201 from phibeck/w90 Alexander Hampel 2021-12-20 15:44:07 -05:00
• 2e8d66ab5c Previous commit still not correct for multiple impurities. For now restrict to just a single impurity. phibeck 2021-12-17 14:01:26 -05:00
• 3a10b0366a
  Merge pull request #200 from phibeck/w90 Alexander Hampel 2021-12-17 15:34:22 -05:00
• 9a33958161 Bugfix in Wannier90COnverter such that add_lambda can be used for multiple impurities phibeck 2021-12-17 14:01:26 -05:00
• cd1672cad7
  Merge pull request #199 from phibeck/w90 Alexander Hampel 2021-12-16 16:41:51 -05:00
• 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 -05:00
• 64bbe9925b
  Merge pull request #198 from AlynJ/unstable Alexander Hampel 2021-12-15 09:36:12 -05:00
• e2c038ae8a elk interface bug fixs Alyn James 2021-12-15 12:57:57 +00:00
• e58cd8c19d Bump clang version for github action build from 12 to 13 Nils Wentzell 2021-12-14 17:39:10 -05:00
• 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 -05:00
• f82af2823c update gtest branch master -> main Alexander Hampel 2021-11-16 12:07:34 -05:00
• 32e399a384 [cmake] Fix googletest master branch was renamed to main Nils Wentzell 2021-11-16 12:06:40 -05:00
• 2350b99193
  add indmftpr helper script for dmftproj (#186) Alexander Hampel 2021-11-16 09:59:04 -05:00
• b15e9bef03 docstring fro init_dmftpr harrisonlabollita 2021-11-16 06:59:32 -07:00
• d63f4b1448
  Merge pull request #191 from phibeck/w90 Alexander Hampel 2021-11-15 15:22:01 -05:00
• 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 -05:00
• b16374be5f add init_dmftpr to cmake lists and adapt documentation Alexander Hampel 2021-11-09 08:27:04 -05:00
• 0d25d7eb15 Update bin/init_dmftpr Harry LaBollita 2021-11-03 11:28:36 -07:00
• 0c4c63f917 Update bin/init_dmftpr Harry LaBollita 2021-11-03 11:28:28 -07:00
• ab7d2f5151 add basis from file harrisonlabollita 2021-11-02 10:28:52 -07:00
• df7c885705 fixed edge cases harrisonlabollita 2021-11-02 10:13:03 -07:00
• 5ff53d6dc6 minor tweaks harrisonlabollita 2021-10-18 09:44:56 -07:00
• 27f642b11d helper script to write inmdftpr file harrisonlabollita 2021-10-15 14:24:45 -07:00
• b8b1b6b77d
  Merge pull request #189 from phibeck/calc_density_correction_qe Alexander Hampel 2021-11-04 15:40:10 -04:00
• 48da44eda2 Adapt sumk_dft for charge self-consistency with Quantum Espresso phibeck 2021-04-26 16:30:43 -04:00
• 8fb173ef5a
  Merge pull request #185 from jkarp314/vectorize_omega Alexander Hampel 2021-10-14 08:12:30 -04:00
• 3b9a9dab9c vectorize loop over frequencies in spaghettis Jonathan Karp 2021-10-13 17:37:33 -04:00
• baec3b2f31 vectorize loop over frequency in dos functions and add tests Jonathan Karp 2021-10-13 14:09:48 -04:00
• 3fd1295b91 fix package information in doc installation and some broken links Alexander Hampel 2021-09-30 12:17:50 -04:00
• da260535d2 fix package information in doc installation and some broken links Alexander Hampel 2021-09-30 12:17:50 -04:00
• c0242118b0
  Merge pull request #180 from phibeck/w90 Alexander Hampel 2021-09-29 10:00:49 -04:00
• 2d6f66cbb8 Update Documentation of W90 Converter phibeck 2021-09-17 15:51:15 -04:00
• 17ac9209e3 Bugfix if using bloch_basis = True and multiple inequivalent shells phibeck 2021-06-17 11:15:42 -04:00
• ec1b336f75
  Update AUTHORS.txt Alexander Hampel 2021-09-24 15:55:33 -04:00
• 03a85c94fa bump version up to 3.1 from app4triqs Alexander Hampel 2021-09-17 15:55:46 -04:00
• 772120979a add logos for Flatiron and Simons Foundation Alexander Hampel 2021-09-17 15:53:45 -04:00
• 4064207dd0 [cmake] Require triqs3.1+ in debian package dependencies Nils Wentzell 2021-09-17 15:33:19 -04:00
• 35fc17f807 [cmake] Bump required TRIQS Version to 3.1 Nils Wentzell 2021-09-17 15:27:58 -04:00
• 0725799054 [cmake] Bump app4triqs version number to 3.1.0 Nils Wentzell 2021-09-17 15:27:42 -04:00
• 29c7c337b1 merge latest app4trqs skeleton changes Alexander Hampel 2021-09-17 14:24:22 -04:00
• b924f85fde Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells hschnait 2021-08-30 14:14:11 +02:00
• e45001652f
  Merge pull request #176 from hschnait/3.0.x Alexander Hampel 2021-08-31 07:55:59 +02:00
• 2d3dcb3398 Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells hschnait 2021-08-30 14:14:11 +02:00
• e2332d4de6 [doc] Make sure to install ttf, woff2 and eot files Nils Wentzell 2021-08-18 16:45:33 -04:00
• 17eee7a13d final version of the new rtd design update Alexander Hampel 2021-08-18 16:00:28 -04:00
• a06301304f change to read the docs sphinx theme Alexander Hampel 2021-08-02 13:43:07 -04:00
• f66848f303 fix Vasp INCAR for NiO example Alexander Hampel 2021-08-16 12:58:22 -04:00
• a1b5421864 fix for python binary, c order for arrays, and NiO tutorial Alexander Hampel 2021-08-16 12:51:55 -04:00
• d5401cb4c0
  Merge pull request #173 from thenoursehorse/plovasp-kweight-fix Alexander Hampel 2021-06-23 08:33:01 -04:00
• 75a7749180 fixed normalization of kwghts to allow symmetries - very tunnel visioned and haven't checked anything else H. L. Nourse 2021-06-22 14:44:17 +10:00
• 4a74b446a2 [jenkins] set OMP_NUM_THREADS Dylan Simon 2021-06-15 10:13:55 -04:00
• 84d45485f9 [ghactions] Install libomp in Ubuntu setup Nils Wentzell 2021-06-11 09:25:32 -04:00
• 8bcb6f3391 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into 3.0.x Nils Wentzell 2021-06-09 15:06:03 -04:00
• db8a7e543e Bugfix in block_structure.py Hermann Schnait 2021-06-09 13:06:25 +02:00
• 1dfe861164
  Merge pull request #171 from TRIQS/hschnait-patch-2 Alexander Hampel 2021-06-09 14:26:54 -04:00
• da2eb26940
  Bugfix in block_structure.py Hermann Schnait 2021-06-09 13:06:25 +02:00
• 1c6d29d6a3 [cmake] For ANALYZE_SOURCES=ON run cppcheck in c++20 mode Nils Wentzell 2021-06-07 14:20:10 -04:00
• 31649d25b2 [cmake] Bump version requirement to 3.12.4 for cxx_std_20 availability Nils Wentzell 2021-06-07 14:11:19 -04:00
• 755381be4b Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2021-06-03 15:03:37 -04:00
• 7a69fb1a47 [jenkins] updates for new jenkins node Dylan Simon 2021-06-03 14:39:01 -04:00