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1081 Commits

Author SHA1 Message Date
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
Dylan Simon 3111d800b5 [jenkins] osx-gcc: use a consistent gfortran 
but what should clang be using?
 2020-01-23 18:32:32 -05:00
Nils Wentzell a167933b34 [cmake] Do not warn about unkown attributes with gcc, add warnings to AppleClang 2020-01-17 10:21:52 -05:00
Nils Wentzell e47bc7ecb0 [jenkins] Make sure to set proper default APPNAME in Dockerfile 2020-01-17 09:45:55 -05:00
Nils Wentzell deb1696d77 [jenkins] Make sure to use triqs unstable branch by default 2020-01-17 09:40:57 -05:00
Dylan Simon 5c760037b7 [jenkins] stage publication results in tmpdir 
Currently they're polluting the main build dir and not getting cleaned
up for some reason
 2020-01-14 15:49:38 -05:00
Alexander Hampel cf6789fd97 changes to VASP CSC calculations in doc. 2020-01-03 11:01:08 +01:00
Malte Schueler 13252201e3 minor improvments in plovasp documentation 2019-12-20 10:51:58 +01:00
Nils Wentzell bef6368d89 Explicitly use python2 in replace_and_rename script 2019-12-16 10:59:04 -05:00
Nils Wentzell 357c4b81ba [cmake] Use PROJECT_BINARY_DIR over CMAKE_BINARY_DIR 2019-12-16 10:54:50 -05:00
Nils Wentzell 815e9adee8 Fix in dos_tetra_weights_3d: return array<..> instead of array_view<..> 
-In triqs version 2.2 array_views no longer own the memory they point to
 This means that array variables that are local to a function should always
 be returned as arrray and never as an array_view
 2019-12-05 16:53:06 -05:00
Alexander Hampel fae8887f4f Final small correction to Tutorials. 2019-12-05 11:15:52 -05:00
Alexander Hampel c591fe351e Removing examples from source code directories. 2019-12-05 11:14:09 -05:00
Alexander Hampel 18abc77e33 SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-04 19:19:22 -05:00
Alexander Hampel e26444201a Updated reference documentation for PLOVASP classes and functions. 2019-12-04 12:32:00 -05:00
Alexander Hampel 4d50e41135 First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-03 19:29:09 -05:00
Nils Wentzell 7b8b71e984 [cmake] Fix various issues occuring when using a skeleton based app as a subproject 2019-12-02 17:53:17 -05:00