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1081 Commits

Author SHA1 Message Date
hschnait 37ccb46a8c Add convert_operator method to block_structure + Tests 2020-04-29 16:15:14 +02:00
Nils Wentzell a4bfce94b2 [cmake] Improve error message for external_dependency function 2020-04-28 17:19:13 -04:00
Nils Wentzell a14bf3975b [cmake] Add option BUILD_ALWAYS to function external_dependency for force build 2020-04-28 17:18:25 -04:00
Nils Wentzell 984a89e569 [cmake] Bump version requirement to 3.3.2, set CMP0057 2020-04-28 16:34:00 -04:00
Nils Wentzell d9f8e1e0bf [cmake] Use GIT_TAG instead of TAG for external_dependency function 2020-04-28 16:25:28 -04:00
Nils Wentzell cce7b5cd2f [cmake] Change Build_Deps option to take either Never/Always/IfNotFound, cleaning 
- Use Global Properties to check if a package has been found.
  This information should not go in the cmake cache
 2020-04-28 16:23:30 -04:00
Nils Wentzell 8c407831c8 [cmake] Improve command line output for dependency configuration 2020-04-28 10:51:06 -04:00
Nils Wentzell a619870f92 Minor refactoring in external_dependency.cmake 2020-04-27 15:50:35 -04:00
aichhorn 85d4664d96 started SOC tutorial 2020-04-27 16:22:11 +02:00
Nils Wentzell c99ee1820e [cmake] Handle dependencies with external_dependency(...) function + doc 2020-04-24 17:52:27 -04:00
Nils Wentzell 1ff66fd1f3 [cmake] Minor cleanings 2020-04-24 17:51:19 -04:00
Nils Wentzell 3f71381f1b [cmake] Be sure fill INTERFACE_INCLUDE_DIRECTORIES for installed library targets 2020-04-24 17:50:26 -04:00
Nils Wentzell 1959a60d15 [cmake] Make sure deps/download.sh clones only if dirs do not exist yet 2020-04-22 15:11:37 -04:00
Nils Wentzell ebe9add3c7 [cmake] Add gitignore file to deps directory 2020-04-22 15:07:33 -04:00
Nils Wentzell 4120eb5f99 [cmake] Add BUILD_SHARED_LIBS option, continue to build static by default 2020-04-22 15:06:15 -04:00
Nils Wentzell ed5812988f [cmake] Improve cmake status messages if we are a subproject 2020-04-22 15:05:37 -04:00
Nils Wentzell b9d934554c [cmake] Manage dependencies in a seperate deps subdirectory 2020-04-22 15:04:30 -04:00
Nils Wentzell 2736682002 [cmake] Remove googletest subtree 2020-04-22 14:56:53 -04:00
Alexander Hampel d9e5a4d3aa added printout of complex part of local Hamiltonian in the Vasp converter 2020-04-17 02:20:23 -07:00
Alexander Hampel bb7419f586 fix for the sigma_from_file test, commit 05fd3fe3bdf45cf21a021cb204449050057d1435 revealed that the test never worked correctly 2020-04-16 12:22:33 -04:00
Alexander Hampel 62c810d8d6 Merge branch 'py3' of github.com:TRIQS/dft_tools into py3 2020-04-15 11:29:03 -04:00
Alexander Hampel 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 2020-04-15 11:28:51 -04:00
Nils Wentzell d9fa71fbec Fix additional integer division to use floordiv 2020-04-14 11:21:33 -04:00
Nils Wentzell 4698f9db6e [py3] Run 2to3 on all ipython notebooks 2020-04-09 14:47:51 -04:00
Nils Wentzell d3f68310a6 [cmake] Use target_link_libraries with keyword for cpp2py modules 2020-04-08 17:41:18 -04:00
Nils Wentzell 961215ccac Adjust to nda/h5 changes in triqs pytriqs.archive -> h5 
-pytriqs.archive.hdf_archive_schemes -> h5.formats
 2020-04-08 17:41:18 -04:00
Nils Wentzell 6cc6cd8b7a Do not use deprecated set_from_inverse_fourier 2020-04-08 17:41:18 -04:00
Nils Wentzell 45999d1edc [cmake] Properly use TRIQS_PYTHON_EXECUTABLE for testing 2020-04-08 17:41:18 -04:00
Nils Wentzell b2a447d07d Relative imports should only be used within modules 2020-04-08 17:41:18 -04:00
Nils Wentzell b2a5e93c1f [py3] Fix tests based on ordering in dictionaries 2020-04-08 17:41:14 -04:00
Nils Wentzell e2a1534272 [py3] properly cast strings to float 2020-04-08 17:41:14 -04:00
Nils Wentzell 392c94d4c3 [py3] set is now a builtin type 2020-04-08 17:41:14 -04:00
Nils Wentzell b1d9229e83 [py3] Use free function next(..) for generator expressions 2020-04-08 17:41:14 -04:00
Nils Wentzell 6d5e04f006 [py3] Use isinstance for proper type checking 2020-04-08 17:41:14 -04:00
Nils Wentzell 484e10ef1f [py3] Be sure to properly use floor division in various places 2020-04-08 17:41:06 -04:00
Nils Wentzell 2b673f7926 [py3] In Python3 xrange was replaced by range 2020-04-08 16:14:01 -04:00
Nils Wentzell 0598b5f0a4 [py3] In python3 zip is identical to itertools.izip 2020-04-08 16:13:51 -04:00
Nils Wentzell 97d4e0b402 [py3] Run 2to3 -w -n **/*.py **/*.py.in 2020-04-08 16:13:42 -04:00
aichhorn c1fdfd1d8f Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC 2020-04-07 20:50:37 +02:00
Nils Wentzell 2d4b9c6298 [cmake] Use PYTHON_EXECUTABLE over PYTHON_INTERPRETER to be consistent with gtest, pybind .. 2020-04-03 16:22:09 -04:00
Nils Wentzell b70084789d [cmake] Make sure to properly use target_link_libraries with cpp2py modules 2020-04-03 16:21:45 -04:00
Nils Wentzell ed1e683b69 Port py files to python3 2020-04-03 16:21:07 -04:00
Nils Wentzell 68cac838cc Adjust hdf5 usage to changes in triqs/nda 2020-04-03 16:20:03 -04:00
Markus Aichhorn 8e8ce2b67b
Merge pull request #135 from the-hampel/unstable 
Fixing a bug in the vasp converter for multiple sites per unit cell
 2020-04-02 12:49:35 +02:00
Alexander Hampel d9a8271b4e updated test h5 file for LNO converter test, because of fixed bug 2020-04-01 12:03:07 -04:00
Alexander Hampel 0e05d0687f fixed a index bug that produced empty projectors for a unit cells with multiple shells 2020-04-01 11:13:28 -04:00
Alexander Hampel bf8bfbe59b Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable 2020-04-01 11:09:11 -04:00
hschnait ec2184259e Correct description of Transformation matrix 2020-03-31 15:54:16 +02:00
aichhorn 5f2782980e worked on the sr2mgoso6 tutorial 2020-03-31 09:43:05 +02:00
aichhorn d6977d8bee cleaned up files in Sr2MgOsO6 doc 2020-03-30 15:55:02 +02:00