LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-12 17:13:48 +01:00
Code Issues Releases Wiki Activity
1,080 Commits 10 Branches 21 Tags 85 MiB
ba7edf6053
Commit Graph

265 Commits

Author SHA1 Message Date
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
Michel Ferrero
703d114e96 [doc] Adding path to find numpydoc extension 2016-02-12 10:58:11 +01:00
Manuel Zingl
f586c98508 [doc] Correct typos in guide 2016-02-10 09:36:33 +01:00
Manuel Zingl
9e1ebfe5e0 Add a faq for issue #45 2016-02-10 09:14:42 +01:00
Priyanka Seth
f81be0543e doc changes following cmake changes 2016-02-04 09:35:42 +01:00
Oleg E. Peil
9a70c98248 Added preliminary documentation on charge SC 
A brief description of the charge self-consistency scripts is
added.
 2016-01-26 11:45:51 +01:00
Manuel Zingl
919e0a3ead [doc] Corrected errors in the Ce example scripts 2016-01-18 11:04:55 +01:00
Oleg E. Peil
ccc07537ce Updated documentation 
Added a brief description of the purpose of PLOVasp to the User's
Guide.
Fixed autodocumenation by correcting module imports.
 2015-11-20 12:24:32 +01:00
Oleg E. Peil
bdb94c2402 Modified documentation following the recent changes 
Some options in the input file have been renamed. The description
of the input file in the documentation has been modified accordingly.
 2015-11-19 17:45:31 +01:00
Oleg E. Peil
a16bafefb6 Added documentation on option TRANSFILE 
A description of the option 'TRANSFILE' is added to 'config.rst'.
Also, the description of options 'RTRANSFORM' and 'CTRANSFORM' is
modified. They are now combined into a single option 'TRANSFORM'.
 2015-11-11 11:05:26 +01:00
Manuel Zingl
8cd2a73ae2 [transp] Update doc. 2015-11-09 10:01:37 +01:00
Priyanka Seth
f93fd828c0 Added a wrapper function set_Sigma for more standard API 2015-11-02 11:43:53 +01:00
Oleg E. Peil
2a989018ae Added docs on projector selection routine 2015-10-15 13:20:27 +02:00
Oleg E. Peil
aa39c37d8b Added preliminary parser description to the docs 
This is a description of the preliminary design for the parser of
PROJCAR/LOCPROJ files output by VASP.
 2015-10-13 14:08:10 +02:00
Oleg E. Peil
819fc987f0 Reshuffled files after repository merge 
The files from the original vasp-interface repository are reshuffled in
accord with the directory structure of dft_tools. Some of the directories,
such as 'test' (unit tests for the interface), 'examples' (simple examples for
the development purposes) are temporarily placed into 'python/vasp' directory
to avoid confusion with integral tests and examples of dft_tools.
 2015-10-13 11:27:55 +02:00
Manuel Zingl
0a07681455 Small change to doc and faq added regarding optics 2015-10-12 14:09:03 +02:00
aichhorn
ec414f40ff bugfixes in the transport doc 2015-10-02 13:47:46 +02:00
Manuel Zingl
31bf191cf8 Update analysis.rst (reading sigma from txt files) 2015-09-17 10:45:09 +02:00
Manuel Zingl
cf7628065b Some changes in the usage of build_sigma_from_txt. 2015-08-24 14:47:08 +02:00
Manuel Zingl
9935aa552d Adding links to reference manual. Minor updates. 2015-08-20 18:39:30 +02:00
Manuel Zingl
00a775a93d analysis.rst done. Minor change in transport.rst 
I also described how one can read a self energy form a data
        file. However, this needs to be tested and also included
        in the reference manual. Maybe the function should move
        back into sumk_dft_tools!?
 2015-08-20 15:46:14 +02:00
aichhorn
6a50b57c59 Removed bugs and some inconsistencies 2015-08-19 12:11:23 +02:00
Manuel Zingl
5456842824 Update for analysis.rst 
Not done yet...
 2015-08-18 18:56:59 +02:00
aichhorn
66392dfd94 changes in transport part to be compliant with the structure of HDFArchive save/load 2015-08-18 11:10:33 +02:00
aichhorn
3b344f4089 changed HDFArchive statments to avoid problems with TRIQS issue #245. Bugfixes for broken reference links. 2015-08-18 11:01:34 +02:00
Manuel Zingl
e5fe091cef analysis.rst half done and some other minor changes 2015-08-17 19:08:05 +02:00
aichhorn
365f77d623 self consistent part updated 2015-08-14 15:12:35 +02:00
aichhorn
5ebedd8d85 removed conversion step from dmft single-shot description 2015-08-14 13:53:40 +02:00
aichhorn
6fff56fe8d new version of single-shot dft+dmft 2015-08-13 16:50:48 +02:00
aichhorn
a7cc27cab3 complete rewriting of interface/conversion 2015-08-13 15:27:50 +02:00
aichhorn
495d2c2e63 fix in structure figure 2015-08-13 13:35:40 +02:00
aichhorn
c0f91359e2 new fig for structure part 2015-08-13 13:33:18 +02:00
aichhorn
319f3f1aca updated developers list 2015-08-13 11:16:02 +02:00
aichhorn
210be63a32 wrote the structure part 2015-08-13 11:03:25 +02:00
aichhorn
c83925e1d8 first draft of dft+dmft intro 2015-08-12 14:49:52 +02:00
aichhorn
91368c7036 updated install page 2015-08-11 16:54:29 +02:00
aichhorn
c2e45b468c new welcome page 2015-08-11 13:48:39 +02:00
Priyanka Seth
cb792604b1 Replace h_loc -> h_int 2015-06-22 12:37:47 +02:00
Priyanka Seth
86b1461c52 Moved U_matrix to TRIQS library 2015-06-17 18:19:30 +02:00
Priyanka Seth
d607f6c641 [doc] Precision on hk input file header 2015-05-18 14:01:32 +02:00
Priyanka Seth
f7c2298eed [doc] added another faq 2015-05-04 14:48:22 +02:00
Priyanka Seth
b2c3d6ddf6 [doc] added a faq 2015-04-23 11:04:12 +02:00
Priyanka Seth
8dc42b08ae [doc] New documentation 
* restructuring
* added user reference
* started working on user guide
* added schematic to structure
 2015-04-21 14:31:15 +02:00
Leonid Pourovskii
1df7476c93 [doc] corrections to tutorials 2015-04-02 17:22:09 +02:00
Priyanka Seth
7342e954dd [doc] restructured the h5structure.rst file 2015-03-11 17:41:39 +01:00
Priyanka Seth
9f08ec1d80 [doc] updates 2015-03-11 14:35:28 +01:00
Manuel Zingl
373764f680 Fix error in transport code, some modifications 2015-02-18 00:27:00 +01:00
Priyanka Seth
4abd04bbee Modified doc and hk_convert test 2015-02-10 16:27:12 +01:00
Priyanka Seth
3b3353e986 [doc] minor changes 2015-02-06 10:24:58 +01:00
Manuel Zingl
8cb45ddd45 Doc for transport calculations. 2015-01-16 13:55:44 +01:00
Manuel Zingl
fd7ab682a4 Split conductivity_and_seebeck, cleaning up, doc 2014-12-18 18:23:00 +01:00
Priyanka Seth
3c6b3e3093 Fix typo in routine name convert_dmft_input 2014-12-09 12:26:00 +01:00
Priyanka Seth
b90e1e80e2 Simplify SK construction 
* recompute maps every time SK called rather than saving them
* user saves and feeds in chemical potential and dc manually
* set_dc sets dc to known values (eg from previous calculations) while calc_dc computes them
* find_mu -> calc_mu to match API for other functions
 2014-12-06 21:12:27 +01:00
Priyanka Seth
ff6dd7ce73 [API] Changed form of shells and corr_shells to list of dicts. 2014-11-26 17:37:57 +01:00
Priyanka Seth
be69c7345b Fix save function and call in init 2014-11-19 16:54:13 +01:00
Priyanka Seth
88f4105e5b Renamed everything from 'lda' to 'dft' 2014-11-18 11:44:14 +01:00
Priyanka Seth
0bb1a45afb Tidying up 2014-11-14 09:41:03 +01:00
Priyanka Seth
8bbbe81c7d Converters clean up, new subgroup names 
* Provided script update_archive.py to convert old h5 archives.
* Fixed all tests
 2014-11-05 15:56:40 +01:00
Priyanka Seth
abd087e674 Tidying up 
* Replace <<= with <<
* Reordering in put_Sigma
* Remove all instances of wien2triqs in doc
 2014-11-05 15:55:55 +01:00
aichhorn
8251d76553 First draft of reference manual 2014-10-28 09:38:06 +01:00
Priyanka Seth
8e08a58a81 Changes to doc 2014-09-24 20:07:08 +02:00
Michel Ferrero
bc2f470d21 Remove wrong save_Gf in doc 2014-06-02 11:07:50 +02:00