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 |
|
aichhorn
|
a77844ea1a
|
First draft of the Sr2MgOsO6 w/o SOC doc
|
2020-03-30 15:46:54 +02:00 |
|
aichhorn
|
a3f792386e
|
updated SOC doc
|
2020-03-30 13:24:14 +02:00 |
|
aichhorn
|
d54f157e17
|
changed default in calculate_diagonalisation_matrix to calculate in
solver structure
|
2020-03-27 23:45:35 +01:00 |
|
aichhorn
|
3d649f0db5
|
finalised doc on automatic basis rotations
|
2020-03-27 23:40:06 +01:00 |
|
Alexander Hampel
|
c92e814211
|
added missing info for marking equivalent sites
|
2020-03-27 18:00:32 -04:00 |
|
Alexander Hampel
|
8b84af8d25
|
Merge branch 'unstable' of github.com:the-hampel/dft_tools into unstable
|
2020-03-27 17:47:07 -04:00 |
|
Alexander Hampel
|
e84406b7cf
|
added missing info for marking equivalent sites
|
2020-03-27 17:46:36 -04:00 |
|
aichhorn
|
ae5720f75b
|
added the basic BlockStructure documentation
|
2020-03-27 11:58:25 +01:00 |
|
Alexander Hampel
|
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.
|
2020-03-24 12:50:09 -04:00 |
|
Nils Wentzell
|
321bf87e8a
|
[doc] Fix crosslinking with triqs and cthyb website
|
2020-03-23 17:10:45 -04:00 |
|
Nils Wentzell
|
490bdd92af
|
Minor changelog corrections
|
2020-03-23 17:05:07 -04:00 |
|
Nils Wentzell
|
4ae585ac8b
|
Add section on Anaconda packages to install page, Update Changelog for 2.2.1
|
2020-03-23 17:00:36 -04:00 |
|
Nils Wentzell
|
afa9acb957
|
Merge pull request #133 from Wentzell/PR_LICENSE_FILE
Add License and Authors file
|
2020-03-23 16:41:08 -04:00 |
|
Nils Wentzell
|
8f663edee6
|
Add Hermann Schnait to dft_tools Authors
|
2020-03-23 16:12:11 -04:00 |
|
Nils Wentzell
|
6c814ab967
|
Minor spellfix in Authors list
|
2020-03-23 16:11:57 -04:00 |
|
Nils Wentzell
|
ec332a2195
|
Add Alexander Hampel and Malte Schueler as Authors
|
2020-03-23 16:10:15 -04:00 |
|
Nils Wentzell
|
9fb3d3dc82
|
Add top-level LICENSE.txt, a copy of GPLv3 and a list of Authors
|
2020-03-23 16:05:38 -04:00 |
|
Nils Wentzell
|
64f4cd2d60
|
[jenkins] Specify FC=gfortran-9 consistently with app4triqs
|
2020-03-10 15:22:09 -04:00 |
|
aichhorn
|
00194a4617
|
Bugfix in calculate_density_matrix for purely imaginary off-diagonals
|
2020-02-26 14:38:32 +01:00 |
|
aichhorn
|
3c998adb71
|
[doc] First draft of the blockstructure documentation
|
2020-02-26 14:06:01 +01:00 |
|
aichhorn
|
8e28518a31
|
small bugfix with capital letters in BasisRotation
|
2020-02-24 15:59:28 +01:00 |
|
aichhorn
|
ad0f2b54b9
|
Reshuffled doc on SOC and Basisrotations
|
2020-02-24 15:42:28 +01:00 |
|
Alexander Hampel
|
8c574f9abd
|
added missing info for marking equivalent sites
|
2020-02-20 09:31:29 -05:00 |
|
aichhorn
|
568e74464f
|
updated README.txt
|
2020-02-18 16:50:52 +01:00 |
|
aichhorn
|
1f2c0d3230
|
Updated ChangeLog.md
|
2020-02-18 16:30:03 +01:00 |
|
aichhorn
|
b647762349
|
Merge branch 'merge_vasp2dmft' into unstable
|
2020-02-17 15:19:58 +01:00 |
|
aichhorn
|
17592fe769
|
Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
This reverts commit 6cedb8aaaa.
|
2020-02-17 15:19:30 +01:00 |
|
Alexander Hampel
|
1d0dbf3985
|
Merge pull request #129 from malte-schueler/merge_vasp2dmft
Merge vasp2dmft
|
2020-02-14 15:56:19 -05:00 |
|
Nils Wentzell
|
6a61fe0740
|
[Jenkins] Specify fortran compiler also for osx clang builds
|
2020-02-12 09:43:15 -05:00 |
|
Dylan Simon
|
8784480829
|
[jenkins] osx-gcc: switch to gcc 9
|
2020-02-11 17:00:50 -05:00 |
|
Dylan Simon
|
0982a5f898
|
[jenkins] osx-gcc: switch to gcc 9
|
2020-02-11 14:08:10 -05:00 |
|
Alexander Hampel
|
25b76e567e
|
implemented changes requested by @opeil
|
2020-01-30 14:12:07 -05:00 |
|
Dylan Simon
|
483dc46b2a
|
[jenkins] remove stray quote in last
|
2020-01-28 11:38:56 -05:00 |
|
Dylan Simon
|
eab9a23c4f
|
[jenkins] use lower-case docker name; auto-detect doc dir
|
2020-01-28 11:33:55 -05:00 |
|