LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-07-17 08:30:35 +02:00
Code Issues Releases Wiki Activity
1,374 Commits 10 Branches 20 Tags 84 MiB
b4c1050623
Commit Graph

326 Commits

Author SHA1 Message Date
Nils Wentzell
a631b46d14 [cmake] Documentation build no longer requires triqs to be build with doc 2020-05-07 17:50:56 -04:00
Alexander Hampel
f3dfd1bc6a
added Wien2k doc link 2020-05-07 13:49:41 +02:00
Alexander Hampel
0552cf2057
Update doc/guide/blockstructure.rst 2020-05-07 13:28:22 +02:00
aichhorn
0ce04d34a7 finished SOC tutorial 2020-05-05 10:29:13 +02:00
aichhorn
4b09b97ce4 Included block_structure.convert_operator() in doc and non-SOC tutorial 2020-04-30 12:47:03 +02:00
aichhorn
85d4664d96 started SOC tutorial 2020-04-27 16:22:11 +02:00
Nils Wentzell
b9d934554c [cmake] Manage dependencies in a seperate deps subdirectory 2020-04-22 15:04:30 -04:00
Nils Wentzell
4698f9db6e [py3] Run 2to3 on all ipython notebooks 2020-04-09 14:47:51 -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
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
ed1e683b69 Port py files to python3 2020-04-03 16:21:07 -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
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
aichhorn
ae5720f75b added the basic BlockStructure documentation 2020-03-27 11:58:25 +01:00
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
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
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
25b76e567e implemented changes requested by @opeil 2020-01-30 14:12:07 -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
357c4b81ba [cmake] Use PROJECT_BINARY_DIR over CMAKE_BINARY_DIR 2019-12-16 10:54:50 -05:00
Alexander Hampel
fae8887f4f Final small correction to Tutorials. 2019-12-05 11:15:52 -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
7b91cfbbb3 [doc] Fix sphinx target dependencies for the case of no CPP2PY modules 2019-12-02 15:16:13 -05:00
Alexander Hampel
6cedb8aaaa Extended the documentation for the VASP interface, with more precise statements about the actual implementation. 2019-11-05 11:40:23 -05:00
Nils Wentzell
b7dafbd2e6 Use PROJECT_VERSION over APP4TRIQS_VERSION 2019-10-28 18:23:15 -04:00
Manuel Zingl
ef74ea30b8 Update Changelog 2019-10-15 10:06:35 -04:00
Nils Wentzell
9f5aa8578c [cmake] Provide extract_flags macro in share/cmake directory, simplify creation of docs_cpp2rst target 2019-09-24 15:17:47 -04:00
Malte Schüler
7a6450b6fa implemented multiple ncsf VASP cycles 2019-09-16 10:59:46 +02:00
Nils Wentzell
bdf91fa925 [app4triqs] Include cpp2rst_generated/contents in toctree 2019-09-04 17:37:50 -04:00
Nils Wentzell
28d600f149 [app4triqs] Rename files and Python module from toto to app4triqs 
-Automatically detect any wrap generator files
-rename tests to basic/Py_Basic
 2019-09-04 17:37:50 -04:00
Nils Wentzell
f28f0e68a4 [doc] Add cpp2rst and example output generation to doc building 2019-08-27 15:43:37 -04:00
Nils Wentzell
66f270e741 App4triqs changelog 2019-08-27 15:42:39 -04:00
Manuel
2d491050cc [doc] Make doc around .indmftpr clear (issue #122) 2019-08-26 13:19:14 -04:00
Nils Wentzell
cd758dd639 [doc] Add triqs-link to welcome page 2019-08-19 18:25:15 -04:00
Nils Wentzell
ce19003682 [doc] Update triqs links in conf.py.in 2019-08-19 18:10:26 -04:00
Malte Schüler
d61b55f0a4 uncompleted work on csc NiO tutorial 2019-07-19 13:33:11 +02:00
Hermann Schnait
b9a20200ca Merge branch 'gernotsandmychanges' into HEAD 2019-07-18 14:27:13 +02:00
Hermann Schnait
8016152c5e Documentation for basis rotations 2019-07-18 14:16:37 +02:00
Gernot J. Kraberger
ff40e8e0f0 [doc] block_structure: small fixes 2019-07-18 13:56:52 +02:00
Gernot J. Kraberger
5fd74f73b7 start with Sr2RuO4 guide 2019-07-18 13:56:49 +02:00
Nils Wentzell
bb3eb8ecad [cmake] Install svg figures together with documentation 2019-07-16 11:26:38 -04:00
Malte Schüler
8f184fc963 tests for plovasp's H(k) and complement. Further work on NiO tutorial 2019-07-12 16:04:10 +02:00
Malte Schüler
a882ffa575 work in NiO tutorial 2019-07-08 09:55:22 +02:00
Malte Schüler
1eecf80b66 added VaspConverter to reference manual 2019-07-03 13:06:50 +02:00
Nils Wentzell
1ececb7a4b [cmake] Bump Version number and triqs requirement to 2.2.0 2019-07-02 10:54:38 -04:00
Nils Wentzell
d02eff9ce3 [cmake] Consistently use PROJECT_SOURCE_DIR over CMAKE_SOURCE_DIR 2019-06-26 11:35:52 -04:00
aichhorn
ba47c6a206 remove some bugs in the SrVO3 tutorial 2019-06-11 17:41:43 +02:00
aichhorn
06273aff93 remove old reference to path_to_triqs from install.rst 2019-06-11 17:21:51 +02:00
Nils Wentzell
5fda45520c [doc] Keep toctree (depth2) in index.rst 2019-05-22 16:50:43 -04:00
Manuel
64d9215dd0 Bring install.rst in line with other applications 2019-05-16 18:20:18 -04:00
egcpvanloon
ac33d05faf
Update install.rst: add missing cmake command 2019-05-06 14:28:29 +02:00
Nils Wentzell
ff6ff34be8 [doc] Install doc files to share/doc/triqs_dft_tools 2019-04-26 15:08:57 -04:00
Nils Wentzell
31d6199c90 [doc] Fix github logo 2019-04-26 14:34:20 -04:00
Nils Wentzell
a1ecfd883f [cmake] Prepare packaging for 2.1.0 release 2019-04-26 14:25:58 -04:00
Nils Wentzell
c492078f77 [doc] Major cleaning of doc targets and CMakeLists.txt 2019-04-26 12:40:44 -04:00
Nils Wentzell
219bd830a5 [doc] Minor cleanings of app4triqs doc examples 2019-04-26 10:23:58 -04:00
Nils Wentzell
1d2e845f66 [doc] Disable copy of rst-files to binary dir 2019-04-26 10:20:06 -04:00
Olivier Parcollet
038b41bd47 minor 2019-04-25 15:48:58 -04:00
Nils Wentzell
f9415b7385 Minor Corrections to PR #3 2019-04-25 14:26:36 -04:00
Hugo U. R. Strand
8529bc164a [doc] add contents.rst and documentation.rst 
The upper doc link was broken, it expected a documentation.rst to exist.
Small polish of text.
 2019-04-25 13:56:12 -04:00
Hugo U. R. Strand
171dbcdecf [doc] install and first page + github logo 2019-04-25 13:56:12 -04:00
Nils Wentzell
e03eb002cf [cmake] docs_sphinx target should depend on generated module due to autodoc usage, Fix #2 2019-04-25 13:53:33 -04:00
Olivier Parcollet
e375861950
Merge branch 'unstable' into dev_autodoc 2019-04-23 16:48:49 -04:00
Olivier Parcollet
e055902496 Make doc a bit more complex 2019-04-23 16:44:00 -04:00
Hugo U. R. Strand
60671ba75b [autodoc] adding python autodoc of c++ wrapped python module 2019-04-23 14:14:34 -04:00
Nils Wentzell
bb518a3e4c [doc] Small fix in conf.py.in 2019-04-16 18:11:20 -04:00
Nils Wentzell
f4ba085165 Add missing logos to docs 2019-04-16 18:11:20 -04:00
Nils Wentzell
4f5fb4670b [doc] Update index.rst page 2019-04-16 17:03:23 -04:00
Manuel
2fb39e7bf2 [doc] ChangeLog update 2019-04-16 16:38:17 -04:00
Nils Wentzell
9e606ab9ca [cmake] Bump Version number and triqs requirement to 2.2(dev) 2019-04-16 16:32:44 -04:00
Manuel
b516978606 [doc] Update ChangeLog 2019-04-16 16:31:14 -04:00
Nils Wentzell
00b940dc17 [doc] Synchronize install page with qmc solvers 2019-04-16 15:04:04 -04:00
Nils Wentzell
57c5c8a892 [cmake] Remove remainders of separate cpp2py install (now included with triqs) 2019-04-16 11:17:17 -04:00
Nils Wentzell
800ef7c0b4 Prepare top-level CMakeLists.txt for triqs@2.1 compatible release 2019-04-16 11:09:27 -04:00
Nils Wentzell
095409d879 Major cleaning, Synchronize project structure with qmc codes 2019-04-12 16:36:03 -04:00
Nils Wentzell
4d2ba07226 Make generation of generated docs optional through docs_cpp2rst target 2019-04-02 11:13:11 -04:00
Manuel
4bbbcf93f1 [doc] Clean and merge python example scripts 2018-12-13 14:23:00 -05:00
Oleg E. Peil
072011133b docs(plovasp): add various fxies to PLOVasp documentation 2018-12-12 14:18:29 +01:00
Oleg E. Peil
c4028dcbd9 docs(conv_vasp): add reference and link to PLO formalism in VASP 2018-12-12 14:16:54 +01:00
Manuel
a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Manuel
85c8c2b58c [doc] minor fixes 2018-12-04 16:24:26 -05:00
Manuel
d8488efd98 [doc] Remove todos in doc 2018-12-04 12:54:29 -05:00
aichhorn
b14e802859 (doc) New structure for the converter tools doc 2018-12-04 12:54:29 -05:00
aichhorn
10018c6aa6 first version of the SrVO3 tutorial / Wien2k version 2018-12-04 12:54:29 -05:00
aichhorn
9cf4521fec new structure for doc 2018-12-04 12:54:29 -05:00
Oleg E. Peil
ef9919c0f6 docs (plovasp): small fixes in PLOVasp docs 2018-12-04 12:54:29 -05:00
Oleg E. Peil
9081ce634c docs (conversion): update VASP-conversion documentation 2018-12-04 12:54:29 -05:00
Nils Wentzell
bd0f4f64ec [doc] Update and add website logos 2018-11-01 14:06:59 -04:00
Manuel Zingl
f4ad91f8b4
Merge pull request #105 from gkraberger/test_improvements 
Test improvements
 2018-10-04 15:27:11 -04:00
Manuel
dfa10dffda [doc] Modifications and corrections 
* Adapt the AC parts to the new TRIQS/maxent package
	* Restructure the explaination on how to run the scripts
	* Corrections of many typos and pytriqs occurences.
 2018-09-20 00:32:33 -04:00
Nils Wentzell
548993e1d0 [doc] Update website logos 2018-09-17 15:00:54 -04:00
Nils Wentzell
afe06474ff [cmake] Fix python environment for doc generation 2018-09-17 15:00:40 -04:00
Gernot J. Kraberger
e1d54ffcc5 [doc] add build/python to sys.path 2018-09-10 10:56:37 +02:00
Gernot J. Kraberger
6ed84c078f Add option to measure python test coverage 2018-09-06 15:09:30 +02:00
Manuel
3f569a810e Attempt to fix #100 2018-07-10 19:57:05 -04:00
Manuel
ba0cfa9013 Add doc to VASP converter concerning block structure 2018-07-09 10:50:36 -04:00
Manuel
2af2bac8d6 Commenting parts of SVO examples because issue #98 is not fixed. 2018-07-03 15:48:39 -04:00
Manuel
8a53a80e1e Fix a few documentation issue of the VASP converter 2018-07-03 14:44:03 -04:00
Manuel
ad3a23196a Replace pytriqs with python. 
There are still some more occurances of pytriqs.
        Is on my list to be checked.
 2018-07-02 19:16:50 -04:00
Manuel
e187958774 Fix issue #99 2018-06-26 15:05:05 -04:00
Manuel
9782be2c93 Fix issue #97 2018-06-25 14:21:39 -04:00
Dylan Simon
96fea4389b [doc] Update old link to hubbardI to github 2018-06-25 10:23:30 -04:00
Nils Wentzell
006702252c [doc] Add missing changelog files, Update compile instructions 2018-06-04 16:40:50 -04:00
Nils Wentzell
2632f2c87f [doc] Update of install instructions, added changelog 2018-06-04 15:56:47 -04:00
Nils Wentzell
81ed3a9696 [doc] Fix a few doc warnings 2018-06-03 22:32:24 -04:00
Nils Wentzell
4a7ffbdf92 [doc] Fix few doc problems, add changelog 2018-06-03 22:28:55 -04:00
Nils Wentzell
2cd1a9384f [cmake] app4triqs version detection via git, some cleaning in conf.py.in 2018-06-01 09:38:03 -04:00
Nils Wentzell
8a4f23e340 [cmake] Dft_tools version detection via git 2018-06-01 09:24:39 -04:00
Manuel
8e883f6118 Fix typo in doc example (issue #93) 2018-05-31 09:27:51 -04:00
Nils Wentzell
4a75e3fdc8 Update urls 2018-05-28 09:49:33 -04:00
Nils Wentzell
1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
Nils Wentzell
9d87d0be15 Updating import directives, minor correction to commit 2018-05-01 11:55:31 +02:00
Nils Wentzell
72c7f57110 Fix #89 Adjustments after recent triqs/cthyb gf_struct typechange 
-Adjust gf_struct keyword argument of CTHyb from dict : str -> indices
to list of pairs: [ [str, indices], ... ] in accordance with
recent cthyb/triqs changes

-Fix set_operator_structure in srvo3_Gloc.py test accordingly

-TODO: Adjust gf_struct appearences throughout dft_tools accordingly
 2018-04-30 19:05:18 +02:00
Manuel
88bf0fd435 Include thermal conductivity in transp doc 2018-04-30 11:43:58 -04:00
Nils Wentzell
f2d7e84bdd Major update and Cleaning 
-consistent indends in all cmake files
-add static analyzer checks with both cppcheck and clang-tidy
-add dynamic analyzer checks with Address Sanitizer and option ASAN
-add dynamic analyzer checks with Undefined Behavior Sanitizer and option UBSAN
-Further Cleaning and Comments
 2018-03-25 19:21:18 +02:00
Nils Wentzell
6bf4afd316 Adding cmake config files to install targets, Major cleaning 2018-03-23 16:59:38 +01:00
Nils Wentzell
2b76c51f12 First draft of the triqs application skeleton 2018-03-22 18:16:10 +01:00
Nils Wentzell
a89d558cd6 [doc] Run sphinx against source dir, change option BUILD_DOC -> Build_Documentation 2018-03-13 13:23:52 +01:00
Dylan Simon
c85bed0489 [doc] Link doc files from sources to build dir 
Copied from triqs build; needed for separate compilation
 2018-03-07 15:25:34 -05:00
Nils Wentzell
ca16e77d22 [cmake] Fixing CMakeLists.txt for documentation 2018-02-02 15:56:08 +01:00
Manuel Zingl
4649b2142c Doc modifications regarding issue #80 2017-10-18 13:11:39 +02:00
Manuel Zingl
fff9e36354 Correct Tailfit SrVO3 doc (issue #78) 2017-10-13 13:28:01 +02:00
Oleg Peil
8378013faa Merge branch 'master' into vasp 
Conflicts:
	doc/guide/dftdmft_selfcons.rst
	python/CMakeLists.txt
	python/converters/__init__.py
	python/sumk_dft.py
	test/CMakeLists.txt
 2017-01-27 12:19:03 +01:00
Oleg Peil
d76f2d381a Added documentation 
Added documentation on the converter input file.
Added a drafts of the documentation on charge self-consistency.
 2017-01-27 11:39:02 +01:00
Oleg E. Peil
54022c3952 Added docs on PLOVasp 
Added description of the input file and a general section
on the interface.
Also, an example input file for SrVO3 is added.
 2016-12-31 11:12:16 +01:00
Oleg E. Peil
3d4ea99619 Added the first draft of the PLOVasp user guide 2016-09-22 12:39:30 +02:00
Manuel Zingl
71f33af395 [doc] Fix a few links 2016-09-13 15:20:21 +02:00
Gernot J. Kraberger
e4af7dbd1b BlockStructure class for manipulating GF structures 
BlockStructure stores gf_struct_solver and gf_struct_sumk
and the mappings between them. It allows to modify it, and
save it to HDF (see issue #67).
 2016-09-13 11:57:48 +02:00
aichhorn
c4b4620b36 Updated documentation of the hk converter 2016-08-29 10:27:33 +02:00
Manuel Zingl
1c29776727 [doc] Restructuring doc II 
* Committing missing files of last commit
    * Correcting typos
    * Modifications according to issue #56
 2016-07-08 12:04:31 +02:00
Manuel Zingl
5c70f1bca0 [doc] Restructured parts of the user guide 
* New page on: What you should know
    * SrVO3 DMFT separated from single-shot page
    * section on tailfit, mixing and restarting calcs
    * correcting typos
 2016-07-07 16:13:37 +02:00
Priyanka Seth
841f840df5 [doc] fixed paths 2016-05-09 10:19:36 +02:00
Priyanka Seth
167711a428 [doc] minor fix to make jenkins happy 2016-05-09 10:00:50 +02:00
Oleg E. Peil
f142db96fb Merge branch 'master' into vasp 
Conflicts:
	CMakeLists.txt
	python/CMakeLists.txt
	python/converters/__init__.py
	test/CMakeLists.txt
 2016-03-11 09:53:24 +01:00
Gabriele Sclauzero
0d3e59a73c [wannier90] First commit with working version 
Implements the Wannier90 converter, provides related docs and a test
 2016-02-17 12:01:21 +01:00