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
Oleg E. Peil
c2dfc3fb6c
fix (plovasp tests): remove pytriqs...
prefix from imports
2018-12-04 12:54:29 -05:00
Oleg Peil
a304e0ed36
Fixed bugs in converter tests
2018-12-04 12:52:02 -05:00
Oleg Peil
d029aa8e3e
Added two tests to check conversion to h5 DFT input
2018-12-04 12:52:02 -05:00
Oleg Peil
04e1e86a4b
Added test of input of ion equiv groups
2018-12-04 12:52:02 -05:00
Oleg Peil
14f8b1d9e1
Fixed tests affected by recent changes
2018-12-04 12:52:02 -05:00
Oleg Peil
64605e3267
Fixed VaspConverter to read ion sorts properly
2018-12-04 12:52:02 -05:00
Oleg Peil
19ce8a83e8
Modified check and output of projectors to a pg-file
2018-12-04 12:52:02 -05:00
Oleg Peil
0fa24a28ef
Modified ProjectorShell object accordingly
...
* Modified ProjectorShell to retrieve dictionary 'ions' from
the input and construct a list of equivalence classes (ion sorts).
2018-12-04 12:52:02 -05:00
Oleg Peil
7471691219
Added possibility to specify equivalent groups of ions
...
* Added a new input format for the list of ions. It is now possible
to group ions (like this [1 2] [5 6]) that are considered
equivalent in the solver. This has required changing the internal
variable 'ion_list' to a dictionary 'ions' which can later be
enhanced by other features (such as specifying ions by element name).
2018-12-04 12:52:02 -05:00
Dylan Simon
3539ffd336
[jenkins] Add CTEST_OUTPUT_ON_FAILURE=1
2018-11-29 16:01:39 -05:00
Dylan Simon
a42838a8db
[jenkins] Add CTEST_OUTPUT_ON_FAILURE=1
2018-11-29 14:20:35 -05:00
Nils Wentzell
16fe4b2eab
Minor correction to 759bb9d
2018-11-29 10:46:57 -05:00
Nils Wentzell
e61c3a7851
[jenkins] Adjust CMAKE_PREFIX_PATH after recent triqs update
2018-11-28 14:39:36 -05:00
Nils Wentzell
0335e53adf
Adjust cmake-related install dirs to more standard directories
2018-11-28 13:02:26 -05:00
Nils Wentzell
837c886e60
[cmake] Minor fix in Findlibasan_rt.cmake
2018-11-26 18:33:03 -05:00
Nils Wentzell
aef818bc28
add float-cast-overflow and float-divide-by-zero to ubsan checks
2018-11-26 12:04:35 -05:00
Nils Wentzell
9e442be0e0
Always export compile commands to json file
2018-11-26 12:03:54 -05:00
Nils Wentzell
002642f97c
Change standard install path of cmake files
2018-11-21 16:59:19 -05:00
Nils Wentzell
759bb9da1d
Fix the sanitizers for MacOs
2018-11-21 16:52:55 -05:00
Nils Wentzell
46cbea69d9
[cmake] Enable CMP0074, adjust if(obj) statements
2018-11-20 17:53:10 -05:00
Nils Wentzell
bd0f4f64ec
[doc] Update and add website logos
2018-11-01 14:06:59 -04:00
Nils Wentzell
24d619b8be
[cmake] Add Debug flags, Update Triqs version, optional tests
2018-10-11 17:17:53 -04:00
Nils Wentzell
9f03870f26
[cmake] Use CPLUS_INCLUDE_PATH over CPATH to favor -isystem includes
2018-10-11 17:17:12 -04:00
Gernot J. Kraberger
9076baf9d6
sumk_dft: split transform_to_sumk_blocks from put_Sigma
...
this is done in a backward-compatible manner
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
d8a2693123
block_structure: introduce space parameter
...
in methods convert_gf, create_gf, check_gf
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
ef979199af
sumk_dft: split transform_to_solver_blocks from extract_G_loc
...
this is done in a backward-compatible manner
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
d0f0c20865
change isinstance for new TRIQS
...
this fixes test analyse_block_structure_from_gf
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
f0de5c62b5
block_structure: add gf_struct_***_list and _dict
...
now sumk is given in the list format and
solver is given in the dict format
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
2b490d1485
block_structure: convert_gf: add G_out, let G_struct be sumk
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
6c908e9c6e
block_structure: add check_gf method
2018-10-08 21:29:49 +02:00
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
e95982c906
Merge branch 'unstable'
2018-09-17 15:01:06 -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
Dylan Simon
de2792361e
jenkins: fix typo in email alert
2018-09-17 13:41:37 -04:00
Nils Wentzell
73642c01a0
[doc] Update website logos
2018-09-12 11:29:47 -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
Gernot J. Kraberger
8f1011e389
change python build directory
...
so that we can use the real include in the tests
2018-09-06 13:48:24 +02:00
Nils Wentzell
af8f3ad824
Minor fixes and adjustments
2018-08-30 18:07:35 -04:00
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