Nils Wentzell
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1959a60d15
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[cmake] Make sure deps/download.sh clones only if dirs do not exist yet
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2020-04-22 15:11:37 -04:00 |
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Nils Wentzell
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ebe9add3c7
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[cmake] Add gitignore file to deps directory
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2020-04-22 15:07:33 -04:00 |
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Nils Wentzell
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4120eb5f99
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[cmake] Add BUILD_SHARED_LIBS option, continue to build static by default
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2020-04-22 15:06:15 -04:00 |
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Nils Wentzell
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ed5812988f
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[cmake] Improve cmake status messages if we are a subproject
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2020-04-22 15:05:37 -04:00 |
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Nils Wentzell
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b9d934554c
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[cmake] Manage dependencies in a seperate deps subdirectory
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2020-04-22 15:04:30 -04:00 |
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Nils Wentzell
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2736682002
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[cmake] Remove googletest subtree
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2020-04-22 14:56:53 -04:00 |
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Alexander Hampel
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d9e5a4d3aa
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added printout of complex part of local Hamiltonian in the Vasp converter
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2020-04-17 02:20:23 -07:00 |
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Alexander Hampel
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bb7419f586
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fix for the sigma_from_file test, commit 05fd3fe3bdf45cf21a021cb204449050057d1435 revealed that the test never worked correctly
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2020-04-16 12:22:33 -04:00 |
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Alexander Hampel
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62c810d8d6
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Merge branch 'py3' of github.com:TRIQS/dft_tools into py3
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2020-04-15 11:29:03 -04:00 |
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Alexander Hampel
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508f6b393c
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changed ref file for block structure test, since the order in dicts is not guaranteed the test failed as the order in py3 changed
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2020-04-15 11:28:51 -04:00 |
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Nils Wentzell
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d9fa71fbec
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Fix additional integer division to use floordiv
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2020-04-14 11:21:33 -04:00 |
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Nils Wentzell
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4698f9db6e
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[py3] Run 2to3 on all ipython notebooks
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2020-04-09 14:47:51 -04:00 |
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Nils Wentzell
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d3f68310a6
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[cmake] Use target_link_libraries with keyword for cpp2py modules
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2020-04-08 17:41:18 -04:00 |
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Nils Wentzell
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961215ccac
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Adjust to nda/h5 changes in triqs pytriqs.archive -> h5
-pytriqs.archive.hdf_archive_schemes -> h5.formats
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2020-04-08 17:41:18 -04:00 |
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Nils Wentzell
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6cc6cd8b7a
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Do not use deprecated set_from_inverse_fourier
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2020-04-08 17:41:18 -04:00 |
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Nils Wentzell
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45999d1edc
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[cmake] Properly use TRIQS_PYTHON_EXECUTABLE for testing
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2020-04-08 17:41:18 -04:00 |
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Nils Wentzell
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b2a447d07d
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Relative imports should only be used within modules
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2020-04-08 17:41:18 -04:00 |
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Nils Wentzell
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b2a5e93c1f
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[py3] Fix tests based on ordering in dictionaries
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2020-04-08 17:41:14 -04:00 |
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Nils Wentzell
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e2a1534272
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[py3] properly cast strings to float
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2020-04-08 17:41:14 -04:00 |
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Nils Wentzell
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392c94d4c3
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[py3] set is now a builtin type
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2020-04-08 17:41:14 -04:00 |
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Nils Wentzell
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b1d9229e83
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[py3] Use free function next(..) for generator expressions
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2020-04-08 17:41:14 -04:00 |
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Nils Wentzell
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6d5e04f006
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[py3] Use isinstance for proper type checking
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2020-04-08 17:41:14 -04:00 |
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Nils Wentzell
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484e10ef1f
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[py3] Be sure to properly use floor division in various places
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2020-04-08 17:41:06 -04:00 |
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Nils Wentzell
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2b673f7926
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[py3] In Python3 xrange was replaced by range
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2020-04-08 16:14:01 -04:00 |
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Nils Wentzell
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0598b5f0a4
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[py3] In python3 zip is identical to itertools.izip
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2020-04-08 16:13:51 -04:00 |
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Nils Wentzell
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97d4e0b402
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[py3] Run 2to3 -w -n **/*.py **/*.py.in
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2020-04-08 16:13:42 -04:00 |
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aichhorn
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c1fdfd1d8f
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Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC
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2020-04-07 20:50:37 +02:00 |
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Nils Wentzell
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2d4b9c6298
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[cmake] Use PYTHON_EXECUTABLE over PYTHON_INTERPRETER to be consistent with gtest, pybind ..
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2020-04-03 16:22:09 -04:00 |
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Nils Wentzell
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b70084789d
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[cmake] Make sure to properly use target_link_libraries with cpp2py modules
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2020-04-03 16:21:45 -04:00 |
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Nils Wentzell
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ed1e683b69
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Port py files to python3
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2020-04-03 16:21:07 -04:00 |
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Nils Wentzell
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68cac838cc
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Adjust hdf5 usage to changes in triqs/nda
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2020-04-03 16:20:03 -04:00 |
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Markus Aichhorn
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8e8ce2b67b
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Merge pull request #135 from the-hampel/unstable
Fixing a bug in the vasp converter for multiple sites per unit cell
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2020-04-02 12:49:35 +02:00 |
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Alexander Hampel
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d9a8271b4e
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updated test h5 file for LNO converter test, because of fixed bug
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2020-04-01 12:03:07 -04:00 |
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Alexander Hampel
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0e05d0687f
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fixed a index bug that produced empty projectors for a unit cells with multiple shells
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2020-04-01 11:13:28 -04:00 |
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Alexander Hampel
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bf8bfbe59b
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Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
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2020-04-01 11:09:11 -04:00 |
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hschnait
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ec2184259e
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Correct description of Transformation matrix
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2020-03-31 15:54:16 +02:00 |
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aichhorn
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5f2782980e
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worked on the sr2mgoso6 tutorial
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2020-03-31 09:43:05 +02:00 |
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aichhorn
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d6977d8bee
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cleaned up files in Sr2MgOsO6 doc
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2020-03-30 15:55:02 +02:00 |
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aichhorn
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a77844ea1a
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First draft of the Sr2MgOsO6 w/o SOC doc
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2020-03-30 15:46:54 +02:00 |
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aichhorn
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a3f792386e
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updated SOC doc
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2020-03-30 13:24:14 +02:00 |
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aichhorn
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d54f157e17
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changed default in calculate_diagonalisation_matrix to calculate in
solver structure
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2020-03-27 23:45:35 +01:00 |
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aichhorn
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3d649f0db5
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finalised doc on automatic basis rotations
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2020-03-27 23:40:06 +01:00 |
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Alexander Hampel
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c92e814211
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added missing info for marking equivalent sites
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2020-03-27 18:00:32 -04:00 |
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Alexander Hampel
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8b84af8d25
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Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
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2020-03-27 17:47:07 -04:00 |
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Alexander Hampel
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e84406b7cf
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added missing info for marking equivalent sites
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2020-03-27 17:46:36 -04:00 |
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aichhorn
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ae5720f75b
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added the basic BlockStructure documentation
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2020-03-27 11:58:25 +01:00 |
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Alexander Hampel
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a4020297b1
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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.
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2020-03-24 12:50:09 -04:00 |
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Nils Wentzell
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321bf87e8a
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[doc] Fix crosslinking with triqs and cthyb website
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2020-03-23 17:10:45 -04:00 |
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Nils Wentzell
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490bdd92af
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Minor changelog corrections
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2020-03-23 17:05:07 -04:00 |
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Nils Wentzell
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4ae585ac8b
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Add section on Anaconda packages to install page, Update Changelog for 2.2.1
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2020-03-23 17:00:36 -04:00 |
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