dft_tools

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v1.0

c750d6e376 [cmake] Bump Version to 3.2.0, require triqs v3.2, raise cmake req to 3.20 Nils Wentzell 2023-06-22 15:03:38 -0400
b30559a212 [doc] fixes for Vasp interface and general doc fix Alexander Hampel 2023-06-15 15:09:14 -0400
4e9ce51a0f

Merge pull request #238 from AlynJ/unstable Alexander Hampel 2023-06-19 17:28:25 -0400
59bef9f5f8 minor doc fixes Alexander Hampel 2023-06-19 11:03:56 -0400
28c0ab45e0 minor doc updates Alyn James 2023-06-19 14:43:12 +0100
98ae1cf14e doc, log and minor updates Alyn James 2023-06-19 14:34:47 +0100
9f9b93aa99 [jenkins] Remove redundant '-DBuild_Deps=Always' from cmake configuration Nils Wentzell 2023-06-12 17:40:47 -0400
deec8f5a5e fix docstrings and add example for automethod Alexander Hampel 2023-06-09 11:47:36 -0400
893873dbcf [jenkins] Use gcc 13 on osx, remove Dylan from notifications Nils Wentzell 2023-06-08 16:37:34 -0400
7545f21ce0 [clang-tidy] Synchronize config file with app4triqs Nils Wentzell 2023-06-07 16:44:30 -0400
912971297e Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2023-06-07 16:42:28 -0400
17e0ef69e8 [doc] Include plot source by default Nils Wentzell 2023-06-07 16:34:48 -0400
8afb22b7bf [doc] Update conf.py to not show source-links and format links by default Nils Wentzell 2023-06-07 16:19:26 -0400
6e7064b669 [doc] Update sphinxext.numpydoc.plot_directive to latest version Nils Wentzell 2023-06-07 16:18:59 -0400
b79360f6dd [doc] small fixes Alexander Hampel 2023-06-07 10:05:25 -0400
5ae4949313 [style] format and doc strings Alexander Hampel 2023-06-07 09:53:19 -0400
6df646ea0b [build] update github workflow to match triqs unstable req Alexander Hampel 2023-06-05 10:47:08 -0400
0aece02617 [jenkins] Move to gcc 13 for osx builds Nils Wentzell 2023-06-06 11:19:21 -0400
28958123b0 Synchronize clang-tidy config file with triqs Nils Wentzell 2023-06-06 10:46:39 -0400
bbc3bc232c Add Wfloat-conversion to warning list Nils Wentzell 2023-06-06 10:43:32 -0400
58dac3696d [jenkins] Move to gcc 12 for osx builds Nils Wentzell 2023-06-06 10:43:19 -0400
f830c378cd [ghactions] Update osx build to use gcc 12 Nils Wentzell 2023-06-05 10:54:13 -0400
7826cfd256 [build] update github workflow to match triqs unstable req Alexander Hampel 2023-06-05 10:27:33 -0400
cd3776baca merge origin unstable into alynj/unstable Alexander Hampel 2023-06-05 09:53:08 -0400
38fbfbdca5 fix omega_min / max to w_min / w_max Alexander Hampel 2023-06-05 09:38:57 -0400
89f72dee02 [fix] update mpi.all_reduce calls 52bccac Alexander Hampel 2023-06-02 10:51:48 -0400
b2271d578e [fix] U_matrix renamed to U_matrix_slater e7310c8 Alexander Hampel 2023-06-02 10:14:54 -0400
beb9fc6fc6 Changes to restore compatibility with gf v2 triqs developments Nils Wentzell 2023-04-27 18:09:15 -0400
b011f8f750 Changes to restore compatibility with gf v2 triqs developments DEV_GFV2 Nils Wentzell 2023-04-27 18:09:15 -0400
6b4ebc022a [fix] extract_G_loc for default call when no Sigma is set Alexander Hampel 2023-05-12 12:47:17 -0400
bfaa84ca08

Merge pull request #237 from TRIQS/fix-issue-235 Alexander Hampel 2023-05-02 07:54:05 -0400
c9ba1023b6 [clang-tidy] Do not warn about magic numbers Nils Wentzell 2023-04-28 14:23:48 -0400
15746b1d4d fix sphinx doc build by adding a small init function Alexander Hampel 2023-04-20 17:43:52 -0400
4b0e539395 fixed test Alyn James 2023-04-17 11:05:27 +0100
20dd44bde1 fixed numpy arrays Alyn James 2023-04-17 10:58:53 +0100
ac70d962fa removed copies Alyn James 2023-04-15 18:35:01 +0100
45696baf9a spectral routines plotpt3d update Alyn James 2023-04-15 18:30:37 +0100
df7e3958af spectral routines update 2 Alyn James 2023-04-15 00:16:59 +0100
d4b43ff9f8 spectral routines update Alyn James 2023-04-14 23:43:23 +0100
aa0162d810 [test] adjust NiO reference h5-file Oleg Peil 2023-03-27 18:55:59 +0200
6438a0dbc6 [VaspConverter] fix mapping from shell/ions to corr-shells Oleg Peil 2023-03-27 18:55:10 +0200
67188b4a43 [test] add test of NiO with two correlated shells Oleg Peil 2023-03-27 11:07:02 +0200
b536d20330 [test] fix tests of LuNiO3 and SrVO3 after changes Oleg Peil 2023-03-27 11:06:10 +0200
2b93019874 (style) add proper logging for warnings and debug info Oleg Peil 2023-03-24 17:36:35 +0100
1c9190496d [vasp_converter] close input files explicitly Oleg Peil 2023-03-24 12:23:23 +0100
d55d8f3911 [proj_shell] change equiv-class index to repr-ion index Oleg Peil 2023-03-24 11:42:42 +0100
77ca9b614b fix: read_input_from_hdf error check was not working Alexander Hampel 2023-03-23 17:40:13 -0400
d5cabfe54e fix: read_input_from_hdf error check was not working Alexander Hampel 2023-03-23 17:40:13 -0400
522f67c119

Merge pull request #230 from phibeck/PR_optics Alexander Hampel 2023-03-23 16:58:37 -0400
37c3d984c6 fix: srvo3 transport test after DC PR Alexander Hampel 2023-03-21 14:29:39 -0400
c6e755ef07 refactor & fix: merge the two read functions and small fixes Alexander Hampel 2023-03-15 15:33:49 -0400
ee10eaea50 style: pep8 autoformat Alexander Hampel 2023-03-15 15:35:39 -0400
468cf6efc7 refactor: simplify code in computing velocities phibeck 2023-03-20 11:10:40 -0400
d4ef98edfd test: correct broken tests and append new one phibeck 2023-01-18 17:49:34 -0500
e949d4c1b0 fix: velocities from WannierBerri now correctly implemented phibeck 2023-01-18 14:27:19 -0500
d5e6d60258 remove any transport from sumk_dft_tools.py phibeck 2022-11-02 10:48:44 -0400
345fd14a39 feat: optical prop with Wannier90 and WannierBerri phibeck 2021-08-04 12:56:09 -0400
45749529ec add calc_mu test and pep8 format Alexander Hampel 2023-03-20 14:35:17 -0400
88094c0f92 outsource calc_DC_from_density into util.py and cleanup Alexander Hampel 2023-03-20 10:01:44 -0400
0d25aefc73 Corrections for new calc_dc and calc_mu alberto-carta 2023-02-13 12:41:17 +0100
d4f3c48784 Added 2 new methods to find chemical potential, refactored DC calculation with stateless function while keeping legacy code alberto-carta 2023-02-03 19:37:58 +0100
d68d6d8974 removed preconditioned newton in favor of brent alberto-carta 2023-02-01 18:02:20 +0100
27bdb61136 Added multiple zero finding methods to sumk.calc_mu alberto-carta 2023-01-31 20:46:08 +0100
78296d07ae add calc_mu test and pep8 format Alexander Hampel 2023-03-20 14:35:17 -0400
9f267860fd outsource calc_DC_from_density into util.py and cleanup Alexander Hampel 2023-03-20 10:01:44 -0400
4b44e4cf8a Corrections for new calc_dc and calc_mu alberto-carta 2023-02-13 12:41:17 +0100
03aa19b90d

fix: extract_G_loc missing Sigma_imp issue #233 (#234) Alexander Hampel 2023-02-28 14:46:41 -0500
9f2d7df2bb fix: extract_G_loc missing Sigma_imp issue #233 Alexander Hampel 2023-02-24 15:20:12 -0500
701bf8b84b [doc] Update Changelog 3.1.1 Nils Wentzell 2023-02-13 14:14:49 -0500
cc8d1abe2f [cmake] Bump Version Number to 3.1.1 Nils Wentzell 2023-02-13 14:12:18 -0500
1e3578cac8 fix: np.int/np.float/np.complex are deprecated (np v1.20) / rm (np v1.24) 3.0.x Alexander Hampel 2023-02-07 14:17:51 -0500
7869bbce96 Added 2 new methods to find chemical potential, refactored DC calculation with stateless function while keeping legacy code alberto-carta 2023-02-03 19:37:58 +0100
2c90e3c7d2 removed preconditioned newton in favor of brent alberto-carta 2023-02-01 18:02:20 +0100
161b9d9eb5 reverting previous commit, not compatible with TRIQS/unstable aichhorn 2023-02-01 10:05:30 +0100
e53a8c1c03 fixed call to h_int_slater in basis_transformation test aichhorn 2023-02-01 08:44:19 +0100
ac53b70631 Added multiple zero finding methods to sumk.calc_mu alberto-carta 2023-01-31 20:46:08 +0100
a9e99f2308 fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24) Alexander Hampel 2023-01-23 15:40:57 -0500
295b7f278e fix: fix f2py command for numpy ver >1.22 Alexander Hampel 2023-01-23 15:57:53 -0500
095f8a0b6a fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24) Alexander Hampel 2023-01-23 15:40:57 -0500
1c3e88fcfe fix: add backward compatibility layer for dft_code flag Alexander Hampel 2023-01-23 15:00:47 -0500
c202286341

Elk Transport code and subsequent updates (#229) AlynJ 2023-01-04 22:16:57 +0000
24bafcf43c add triqs logos to skeleton and include ico in install directive of doc Alexander Hampel 2022-11-30 17:31:59 -0500
6e4c6f779e use TRIQS_PYTHON_MODULE_EXT Alexander Hampel 2022-11-18 15:36:31 -0500
c6e14d403b specify no arch in f2py Alexander Hampel 2022-11-18 15:12:01 -0500
0ad40284c8 specify explicitly fortran compiler and python exe in CMAKE Alexander Hampel 2022-11-18 12:44:30 -0500
1bac60e877 minor update Alyn James 2022-11-13 14:59:21 +0000
aa3d0acbf2 minor update Alyn James 2022-11-13 14:58:11 +0000
b640f2711d minor update Alyn James 2022-11-13 14:55:31 +0000
63c9b54073 minor updates Alyn James 2022-11-13 13:07:18 +0000
72c05202eb Update doc AlynJ 2022-11-11 10:18:23 +0000
060582fb40 Update doc AlynJ 2022-11-11 10:16:24 +0000
39a5f811fb minor updates Alyn James 2022-11-11 18:11:30 +0000
cab9118c82 elk-transport Alyn James 2022-11-02 17:45:07 +0000
f8153c2134 [fix] orb_names is deprecated in h_int_ methods Alexander Hampel 2022-11-18 17:14:05 -0500
e324b5728c Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2022-11-18 15:34:08 -0500
ce4aed3551

elk-interface bug fixes (#228) AlynJ 2022-11-10 16:11:28 +0000
87c63fe0ef elk-interface bug fixes Alyn James 2022-11-02 14:17:27 +0000
a072a5450f

Fixed DC formulas with SOC (#227) merkelm 2022-10-26 18:55:18 +0200
9d1f822730 Fixes issue with projected A(k,w) (#225) Harry LaBollita 2022-10-25 09:27:36 -0400
031ba1ea40

Fixes issue with projected A(k,w) (#225) Harry LaBollita 2022-10-25 09:27:36 -0400