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  • 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
  • 3b9a9dab9c vectorize loop over frequencies in spaghettis Jonathan Karp 2021-10-13 17:37:33 -0400
  • baec3b2f31 vectorize loop over frequency in dos functions and add tests Jonathan Karp 2021-10-13 14:09:48 -0400
  • 3fd1295b91 fix package information in doc installation and some broken links Alexander Hampel 2021-09-30 12:17:50 -0400
  • da260535d2 fix package information in doc installation and some broken links Alexander Hampel 2021-09-30 12:17:50 -0400
  • c0242118b0
         Merge pull request #180 from phibeck/w90 Alexander Hampel 2021-09-29 10:00:49 -0400
  • 2d6f66cbb8 Update Documentation of W90 Converter phibeck 2021-09-17 15:51:15 -0400
  • 17ac9209e3 Bugfix if using bloch_basis = True and multiple inequivalent shells phibeck 2021-06-17 11:15:42 -0400
  • ec1b336f75
         Update AUTHORS.txt Alexander Hampel 2021-09-24 15:55:33 -0400
  • 03a85c94fa bump version up to 3.1 from app4triqs Alexander Hampel 2021-09-17 15:55:46 -0400
  • 772120979a add logos for Flatiron and Simons Foundation Alexander Hampel 2021-09-17 15:53:45 -0400
  • 4064207dd0 [cmake] Require triqs3.1+ in debian package dependencies Nils Wentzell 2021-09-17 15:33:19 -0400
  • 35fc17f807 [cmake] Bump required TRIQS Version to 3.1 Nils Wentzell 2021-09-17 15:27:58 -0400
  • 0725799054 [cmake] Bump app4triqs version number to 3.1.0 Nils Wentzell 2021-09-17 15:27:42 -0400
  • 29c7c337b1 merge latest app4trqs skeleton changes Alexander Hampel 2021-09-17 14:24:22 -0400
  • b924f85fde Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells hschnait 2021-08-30 14:14:11 +0200
  • e45001652f
         Merge pull request #176 from hschnait/3.0.x Alexander Hampel 2021-08-31 07:55:59 +0200
  • 2d3dcb3398 Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells hschnait 2021-08-30 14:14:11 +0200
  • e2332d4de6 [doc] Make sure to install ttf, woff2 and eot files Nils Wentzell 2021-08-18 16:45:33 -0400
  • 17eee7a13d final version of the new rtd design update Alexander Hampel 2021-08-18 16:00:28 -0400
  • a06301304f change to read the docs sphinx theme Alexander Hampel 2021-08-02 13:43:07 -0400
  • f66848f303 fix Vasp INCAR for NiO example Alexander Hampel 2021-08-16 12:58:22 -0400
  • a1b5421864 fix for python binary, c order for arrays, and NiO tutorial Alexander Hampel 2021-08-16 12:51:55 -0400
  • d5401cb4c0
         Merge pull request #173 from thenoursehorse/plovasp-kweight-fix Alexander Hampel 2021-06-23 08:33:01 -0400
  • 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 +1000
  • 4a74b446a2 [jenkins] set OMP_NUM_THREADS Dylan Simon 2021-06-15 10:13:55 -0400
  • 84d45485f9 [ghactions] Install libomp in Ubuntu setup Nils Wentzell 2021-06-11 09:25:32 -0400
  • 8bcb6f3391 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into 3.0.x Nils Wentzell 2021-06-09 15:06:03 -0400
  • db8a7e543e Bugfix in block_structure.py Hermann Schnait 2021-06-09 13:06:25 +0200
  • 1dfe861164
         Merge pull request #171 from TRIQS/hschnait-patch-2 Alexander Hampel 2021-06-09 14:26:54 -0400
  • da2eb26940
         Bugfix in block_structure.py Hermann Schnait 2021-06-09 13:06:25 +0200
  • 1c6d29d6a3 [cmake] For ANALYZE_SOURCES=ON run cppcheck in c++20 mode Nils Wentzell 2021-06-07 14:20:10 -0400
  • 31649d25b2 [cmake] Bump version requirement to 3.12.4 for cxx_std_20 availability Nils Wentzell 2021-06-07 14:11:19 -0400
  • 755381be4b Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2021-06-03 15:03:37 -0400
  • 7a69fb1a47 [jenkins] updates for new jenkins node Dylan Simon 2021-06-03 14:39:01 -0400
  • a27e231c4d [jenkins] increase build parallelism to -j4 Dylan Simon 2021-06-03 12:18:33 -0400
  • 1a63d0854c [jenkins] more explicit node allocation Dylan Simon 2021-06-03 00:59:04 -0400
  • ba7edf6053 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into 3.0.x Nils Wentzell 2021-05-28 14:43:10 -0400
  • 8cc1949be0 [jenkins] add sanitize platform build Dylan Simon 2021-05-28 13:11:47 -0400
  • 89e1163f21 [cmake] Remove usage of linktime optimizations Nils Wentzell 2021-05-27 17:50:59 -0400
  • 3c5196722f [jenkins] Bump osx gcc version to 11 Nils Wentzell 2021-05-27 17:48:02 -0400
  • d902a04b67 [jenkins] Remove centos-gcc build Nils Wentzell 2021-05-27 17:47:28 -0400
  • db0b1ab82e [jenkins] switch osx to gcc-11 Dylan Simon 2021-05-27 17:27:11 -0400
  • dad5c8df94 [ghactions] Build on osx 11 (big sur) Nils Wentzell 2021-05-27 17:04:11 -0400
  • 5db2431989 [ghactions] Generate VERBOSE build log on compilation failure Nils Wentzell 2021-05-27 15:31:49 -0400
  • 429e625d09 [ghactions] Bump ubuntu builds to clang12 and osx builds to gcc11 Nils Wentzell 2021-05-27 15:31:16 -0400
  • 33b548eb59 Switch Build_Deps default from IfNotFound to Always Nils Wentzell 2021-04-13 09:41:34 -0400
  • 6a8d838b20 from_L_G_R requires a Green function with data layed out in C-order Nils Wentzell 2021-05-26 17:49:09 -0400
  • b69baf140e Use nda over TRIQS_RUNTIME_ERROR in dos_tetra3d Nils Wentzell 2021-05-25 16:53:52 -0400
  • 3648fd74e8 Automated porting to triqs + meshes + nda Nils Wentzell 2021-05-18 14:29:45 -0400
  • 342aa363d9 fixed tests to work with dev version of triqs Alexander Hampel 2021-01-12 09:52:58 -0500
  • 9b22859553 added helper function to flatten gf_struct objects for new triqs version Alexander Hampel 2021-01-12 09:52:37 -0500
  • fae1217fa4 switched lapack target from triqs to nda Alexander Hampel 2021-01-12 09:51:21 -0500
  • 3122ab2a83
         Updates of Wannier90Converter: (#169) Sophie Beck 2021-05-06 08:37:15 -0400
  • 9970aec92f Updates of Wannier90Converter: phibeck 2021-04-23 12:52:07 -0400
  • 0a71b29096
         Added parameter kpts_to_write to SumkDFT.calc_density_correction (#170) merkelm 2021-05-05 17:55:40 +0200
  • 416f860126 Made docstring of calc_density_correction clearer mmerkel 2021-05-05 15:43:37 +0200
  • b1dad27d56 For density correction in vasp, added option to select kpoints mmerkel 2021-05-05 10:41:47 +0200
  • 4e1cdfe4e2 [jenkins] update osx python path for 3.9 Dylan Simon 2021-03-01 12:26:42 -0500
  • 6fc01806d0 update SVO tutorial for dft tools 3 Jonathan Karp 2021-02-25 12:41:57 -0500
  • 550199fe97
         Merge pull request #166 from jkarp314/patch-2 Alexander Hampel 2021-02-25 13:51:37 -0500
  • 783dba2ae3
         update SVO tutorial for dft tools 3 Jonathan Karp 2021-02-25 12:41:57 -0500
  • ad0853b6bc Revert "[jenkins] try setting ansiColor as a build property" Dylan Simon 2021-02-17 15:48:52 -0500
  • 2a9b29741e [jenkins] try setting ansiColor as a build property Dylan Simon 2021-02-17 15:43:40 -0500
  • ab32b3fb51 [jenkins] try adding ansiColor support Dylan Simon 2021-02-17 14:28:20 -0500
  • 064a3c85f9 [jenkins] For failed compilation on OSX, follow up with a serial VERBOSE=1 build Nils Wentzell 2021-02-10 10:45:35 -0500
  • 07ddcb3c40 [cmake] For Build_Documentation=ON make sure PythonSupport is enabled Nils Wentzell 2021-02-09 16:39:07 -0500
  • 5ac27b8f2e
         Update guide on Vasp src changes for converter Alexander Hampel 2021-02-08 08:04:15 -0500
  • 92e24a9ada
         Revision of Wannier90Converter: Alexander Hampel 2021-02-05 18:08:46 -0500
  • aeaebb04ae Revision of Wannier90Converter: 1) write the Hamiltonian in Bloch space for charge self-consistent calculations, and 2) spin-orbit coupling sobeck 2020-09-15 16:36:57 +0200
  • 2d7818a85f Add scipy to requirements.txt Nils Wentzell 2021-02-05 12:09:10 -0500
  • 3973147669 Add numpy to requirements.txt Nils Wentzell 2021-02-05 12:06:47 -0500
  • 2fdced8d63 Add mako to requirements.txt Nils Wentzell 2021-02-05 11:49:46 -0500
  • 60b1a247ce [gh-actions] Specify FC env variable during build Nils Wentzell 2021-02-03 11:32:07 -0500
  • 6dccb363de Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable Nils Wentzell 2021-02-03 11:03:08 -0500
  • d0c0bc1cde [cmake] Clean up IPO section in CMakeLists.txt Nils Wentzell 2021-02-03 11:02:56 -0500
  • 57e9896b9a [cmake] Restore compatibility against cmake version 3.9.6 Nils Wentzell 2021-02-03 11:00:07 -0500
  • 1baca5f156 [gh-actions] Install gfortran for OSX builds Nils Wentzell 2021-02-03 09:18:58 -0500
  • 4ed788967d Remove unnecessary code in _mpi.py Hiroshi Shinaoka 2021-02-03 06:54:05 +0900
  • 8c9a31528e Converters can be run in non-MPI environment Hiroshi Shinaoka 2021-02-03 06:48:43 +0900
  • 16bf47b9cc [cmake] Globally disable compiler extensions, minor improvements in CMakeLists.txt Nils Wentzell 2021-02-01 15:02:57 -0500
  • 73aa51608e [cmake] In extract_flags.cmake inspect INTERFACE_COMPILE_FEATURES and add -std=.. flags accordingly Nils Wentzell 2021-02-01 09:42:03 -0500
  • 5031acea73 [ghactions] Be sure to apt-get update before apt-get install Nils Wentzell 2021-01-22 14:40:20 -0500
  • efad2fe6ef [cmake] Use googletest master branch (live-at-head) instead of release-1.10.0 Nils Wentzell 2021-01-22 15:39:11 -0500