dft_tools

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v1.0

5982c49615 [cmake] Use PROJECT_SOURCE_DIR over CMAKE_SOURCE_DIR Nils Wentzell 2020-05-15 10:50:13 -0400
6e4598ce07 [cmake] Add PROJECT_NAME prefix to targets in doc dir to avoid naming conflicts Nils Wentzell 2020-05-13 15:54:51 -0400
9b76ce9c4c [cmake] Cpp2py should be a BUILD_ALWAYS dependency Nils Wentzell 2020-05-13 15:42:02 -0400
35f0e35b0b [cmake] Set target property POSITION_INDEPENDENT_CODE=ON for library Nils Wentzell 2020-05-13 15:41:24 -0400
a94f8ed942

Merge pull request #138 from TRIQS/BSrotations Markus Aichhorn 2020-05-13 12:17:15 +0200
64facf1c3b [cmake] Minor formatting changes Nils Wentzell 2020-05-08 10:00:14 -0400
a631b46d14 [cmake] Documentation build no longer requires triqs to be build with doc Nils Wentzell 2020-05-07 17:40:39 -0400
be63b6ce24 [cmake] Set global property APP4TRIQS_FOUND to TRUE in app4triqs-config.cmake Nils Wentzell 2020-05-07 17:34:10 -0400
422ac1c0ad [cmake] Make sure to require proper triqs verison in deb pkg Nils Wentzell 2020-05-07 17:33:29 -0400
daaf502102 [cmake] Provide target alias app4triqs::app4triqs_c -> app4triqs_c for use as subproject Nils Wentzell 2020-05-06 15:08:26 -0400
c57c6d734a [cmake] Adjust CMAKE_PREFIX_PATH in module file template Nils Wentzell 2020-05-06 14:28:32 -0400
055e7519ba add PythonSupport; change Doc build control flow Philipp Dumitrescu 2020-05-07 10:41:30 -0400
f3dfd1bc6a

added Wien2k doc link Alexander Hampel 2020-05-07 13:49:41 +0200
0552cf2057

Update doc/guide/blockstructure.rst Alexander Hampel 2020-05-07 13:28:22 +0200
0ce04d34a7 finished SOC tutorial aichhorn 2020-05-05 10:29:13 +0200
d2114bd227 [cmake] Improve external_dependency command line output with end config notification Nils Wentzell 2020-05-01 14:33:42 -0400
0ebc5a3f73 [cmake] Add a warning if ASAN/UBSAN is used without Build_Deps=Always Nils Wentzell 2020-05-01 14:28:44 -0400
0394f7fae2 [cmake] ASAN / UBSAN should note be exported Nils Wentzell 2020-05-01 14:28:19 -0400
4b09b97ce4 Included block_structure.convert_operator() in doc and non-SOC tutorial aichhorn 2020-04-30 12:47:03 +0200
c06d4b79a5 [cmake] Small cleanings in messages printed by external_denendency function Nils Wentzell 2020-04-29 17:57:16 -0400
8206a43651 [cmake] Make sure testing options propagate to subprojects without EXCLUDE_FROM_ALL Nils Wentzell 2020-04-29 17:56:09 -0400
5c1ec4c67d [cmake] FIX target_link_libraries and target_compile_options command for python modules Nils Wentzell 2020-04-29 16:13:15 -0400
2fca5cde85 [cmake] Add copyright headers for share/cmake/extract_flags.cmake and deps/external_dependency.cmake Nils Wentzell 2020-04-29 15:57:00 -0400
760c1d2efe [cmake] Change Cpp2Py dependency tag from py3 to master Nils Wentzell 2020-04-29 15:38:45 -0400
0ad5d09fa8 [cmake] Minor fix in extract_flags.cmake file Nils Wentzell 2020-04-29 15:31:54 -0400
6d4289e024 [cmake] rename project_warnings to project specific target, to not export it Nils Wentzell 2020-04-29 15:31:36 -0400
136a39dc42 [cmake] Bump Version number of app4triqs and triqs to 3.0.0 Nils Wentzell 2020-04-29 15:30:54 -0400
38ab493368 [cmake] Cpp2py should be a build-only dependency in deps dir Nils Wentzell 2020-04-29 15:30:19 -0400
795ab5c671 [cmake] Add useful comments for dependency targets to config.cmake.in file Nils Wentzell 2020-04-29 10:23:37 -0400
764cdf35eb [cmake] In environment vars file add install prefix to CMAKE_PREFIX_PATH without suffix Nils Wentzell 2020-04-29 10:22:48 -0400
effc981878 [cmake] In external_dependency function be sure to search deps also in INSTALL_PREFIX Nils Wentzell 2020-04-29 10:20:49 -0400
37ccb46a8c Add convert_operator method to block_structure + Tests hschnait 2020-04-29 16:13:06 +0200
a4bfce94b2 [cmake] Improve error message for external_dependency function Nils Wentzell 2020-04-28 17:19:13 -0400
a14bf3975b [cmake] Add option BUILD_ALWAYS to function external_dependency for force build Nils Wentzell 2020-04-28 17:18:25 -0400
984a89e569 [cmake] Bump version requirement to 3.3.2, set CMP0057 Nils Wentzell 2020-04-28 16:34:00 -0400
d9f8e1e0bf [cmake] Use GIT_TAG instead of TAG for external_dependency function Nils Wentzell 2020-04-28 16:25:28 -0400
cce7b5cd2f [cmake] Change Build_Deps option to take either Never/Always/IfNotFound, cleaning Nils Wentzell 2020-04-28 16:23:27 -0400
8c407831c8 [cmake] Improve command line output for dependency configuration Nils Wentzell 2020-04-28 10:51:06 -0400
a619870f92 Minor refactoring in external_dependency.cmake Nils Wentzell 2020-04-27 15:50:35 -0400
85d4664d96 started SOC tutorial aichhorn 2020-04-27 16:22:11 +0200
c99ee1820e [cmake] Handle dependencies with external_dependency(...) function + doc Nils Wentzell 2020-04-24 17:52:27 -0400
1ff66fd1f3 [cmake] Minor cleanings Nils Wentzell 2020-04-24 17:51:19 -0400
3f71381f1b [cmake] Be sure fill INTERFACE_INCLUDE_DIRECTORIES for installed library targets Nils Wentzell 2020-04-24 17:50:26 -0400
484525294f store kpt basis in units of 2*pi and move the kpt_cart object to misc input Alexander Hampel 2020-04-24 15:07:04 -0400
1b30deb07a removed output of proj_mat_csc if not hk selected, added storage of kpt_basis in h5 and ctrl file Alexander Hampel 2020-04-24 05:05:30 -0400
1959a60d15 [cmake] Make sure deps/download.sh clones only if dirs do not exist yet Nils Wentzell 2020-04-22 15:11:37 -0400
ebe9add3c7 [cmake] Add gitignore file to deps directory Nils Wentzell 2020-04-22 15:07:33 -0400
4120eb5f99 [cmake] Add BUILD_SHARED_LIBS option, continue to build static by default Nils Wentzell 2020-04-22 15:06:15 -0400
ed5812988f [cmake] Improve cmake status messages if we are a subproject Nils Wentzell 2020-04-22 15:05:24 -0400
b9d934554c [cmake] Manage dependencies in a seperate deps subdirectory Nils Wentzell 2020-04-22 15:04:30 -0400
2736682002 [cmake] Remove googletest subtree Nils Wentzell 2020-04-22 14:56:53 -0400
d9e5a4d3aa added printout of complex part of local Hamiltonian in the Vasp converter Alexander Hampel 2020-04-17 02:20:23 -0700
bb7419f586 fix for the sigma_from_file test, commit 05fd3fe3bdf45cf21a021cb204449050057d1435 revealed that the test never worked correctly Alexander Hampel 2020-04-16 12:22:33 -0400
62c810d8d6 Merge branch 'py3' of github.com:TRIQS/dft_tools into py3 Alexander Hampel 2020-04-15 11:29:03 -0400
508f6b393c changed ref file for block structure test, since the order in dicts is not guaranteed the test failed as the order in py3 changed Alexander Hampel 2020-04-15 11:28:51 -0400
d9fa71fbec Fix additional integer division to use floordiv Nils Wentzell 2020-04-14 11:21:33 -0400
4698f9db6e [py3] Run 2to3 on all ipython notebooks Nils Wentzell 2020-04-09 14:47:51 -0400
d3f68310a6 [cmake] Use target_link_libraries with keyword for cpp2py modules Nils Wentzell 2020-04-08 15:48:30 -0400
961215ccac Adjust to nda/h5 changes in triqs pytriqs.archive -> h5 Nils Wentzell 2020-04-08 15:47:15 -0400
6cc6cd8b7a Do not use deprecated set_from_inverse_fourier Nils Wentzell 2020-04-08 13:59:56 -0400
45999d1edc [cmake] Properly use TRIQS_PYTHON_EXECUTABLE for testing Nils Wentzell 2020-04-08 15:59:14 -0400
b2a447d07d Relative imports should only be used within modules Nils Wentzell 2020-04-08 16:07:20 -0400
b2a5e93c1f [py3] Fix tests based on ordering in dictionaries Nils Wentzell 2020-04-08 16:01:05 -0400
e2a1534272 [py3] properly cast strings to float Nils Wentzell 2020-04-08 15:57:21 -0400
392c94d4c3 [py3] set is now a builtin type Nils Wentzell 2020-04-08 15:57:03 -0400
b1d9229e83 [py3] Use free function next(..) for generator expressions Nils Wentzell 2020-04-08 15:56:45 -0400
6d5e04f006 [py3] Use isinstance for proper type checking Nils Wentzell 2020-04-08 15:55:39 -0400
484e10ef1f [py3] Be sure to properly use floor division in various places Nils Wentzell 2020-04-08 15:53:35 -0400
2b673f7926 [py3] In Python3 xrange was replaced by range Nils Wentzell 2020-04-08 15:51:27 -0400
0598b5f0a4 [py3] In python3 zip is identical to itertools.izip Nils Wentzell 2020-04-08 15:50:23 -0400
97d4e0b402 [py3] Run 2to3 -w -n **/*.py **/*.py.in Nils Wentzell 2020-04-08 15:35:59 -0400
c1fdfd1d8f Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC aichhorn 2020-04-07 20:50:37 +0200
2d4b9c6298 [cmake] Use PYTHON_EXECUTABLE over PYTHON_INTERPRETER to be consistent with gtest, pybind .. Nils Wentzell 2020-04-03 16:22:09 -0400
b70084789d [cmake] Make sure to properly use target_link_libraries with cpp2py modules Nils Wentzell 2020-04-03 16:21:45 -0400
ed1e683b69 Port py files to python3 Nils Wentzell 2020-04-03 16:20:26 -0400
68cac838cc Adjust hdf5 usage to changes in triqs/nda Nils Wentzell 2020-04-03 16:20:03 -0400
8e8ce2b67b

Merge pull request #135 from the-hampel/unstable Markus Aichhorn 2020-04-02 12:49:35 +0200
d9a8271b4e updated test h5 file for LNO converter test, because of fixed bug Alexander Hampel 2020-04-01 12:03:07 -0400
0e05d0687f fixed a index bug that produced empty projectors for a unit cells with multiple shells Alexander Hampel 2020-04-01 11:13:28 -0400
bf8bfbe59b Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable Alexander Hampel 2020-04-01 11:09:11 -0400
ec2184259e Correct description of Transformation matrix hschnait 2020-03-31 15:54:16 +0200
e382b0a357

Merge pull request #134 from the-hampel/2.2.x 2.2.x Markus Aichhorn 2020-03-31 14:56:17 +0200
5f2782980e worked on the sr2mgoso6 tutorial origin/BSrotations aichhorn 2020-03-31 09:43:05 +0200
d6977d8bee cleaned up files in Sr2MgOsO6 doc aichhorn 2020-03-30 15:55:02 +0200
a77844ea1a First draft of the Sr2MgOsO6 w/o SOC doc aichhorn 2020-03-30 15:46:54 +0200
a3f792386e updated SOC doc aichhorn 2020-03-30 13:24:14 +0200
d54f157e17 changed default in calculate_diagonalisation_matrix to calculate in solver structure aichhorn 2020-03-27 23:45:35 +0100
3d649f0db5 finalised doc on automatic basis rotations aichhorn 2020-03-27 23:40:06 +0100
c92e814211 added missing info for marking equivalent sites Alexander Hampel 2020-02-20 09:31:29 -0500
a56872c277 fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required. Alexander Hampel 2020-03-24 12:50:09 -0400
8b84af8d25 Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable Alexander Hampel 2020-03-27 17:47:07 -0400
e84406b7cf added missing info for marking equivalent sites Alexander Hampel 2020-02-20 09:31:29 -0500
ae5720f75b added the basic BlockStructure documentation aichhorn 2020-03-27 11:58:25 +0100
a4020297b1 fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required. Alexander Hampel 2020-03-24 12:50:09 -0400
7d1b16136f [cmake] Bump version number to 2.2.1 2.2.1 Nils Wentzell 2020-03-23 17:07:14 -0400
750651283f Add section on Anaconda packages to install page, Update Changelog for 2.2.1 Nils Wentzell 2020-03-23 17:06:21 -0400
321bf87e8a [doc] Fix crosslinking with triqs and cthyb website Nils Wentzell 2020-03-23 17:10:45 -0400
490bdd92af Minor changelog corrections Nils Wentzell 2020-03-23 17:03:27 -0400
4ae585ac8b Add section on Anaconda packages to install page, Update Changelog for 2.2.1 Nils Wentzell 2020-03-23 17:00:36 -0400
4a2ee146aa Add top-level LICENSE.txt, a copy of GPLv3 and a list of Authors Nils Wentzell 2020-03-23 16:51:21 -0400