https://github.com/zerothi/sisl

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Revision Author Date Message Commit Date
88f92df sisl release: 0.9.6 Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 June 2019, 12:16:44 UTC
cc0e705 doc: fixed documentation for missing space Signed-off-by: Nick Papior <nickpapior@gmail.com> 16 June 2019, 20:12:10 UTC
91ce726 maint: class name restructuring for PHT files Signed-off-by: Nick Papior <nickpapior@gmail.com> 11 June 2019, 12:05:33 UTC
53d56bc bug: fixed #130, allowed reading all/last separately This fixes MD output reads and also adds: read_stress to enable reading stresses from output. Signed-off-by: Nick Papior <nickpapior@gmail.com> 11 June 2019, 11:43:42 UTC
96491a1 bug: fixed pivot indices for SE files Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 May 2019, 06:52:49 UTC
da086d6 enh: added several helper routines for retrieving transposed connections Added several routines for retrieving transposed coupling elements. When having connections `i -> j` it may be beneficial to easily get the transposed connection `j -> i` by taking into account the supercell. `Geometry.a2transpose` enables this functionality making construct functions much simpler when having edges/boundaries. Signed-off-by: Nick Papior <nickpapior@gmail.com> 16 May 2019, 11:06:29 UTC
b09c145 bug: xsf reads with white-spaces, fixed #127 Fixes issue in reading keywords with leading spaces. Now we strip the line. Signed-off-by: Nick Papior <nickpapior@gmail.com> 15 May 2019, 11:08:13 UTC
e4878b3 maint: minor setup.py updates and publication lists Signed-off-by: Nick Papior <nickpapior@gmail.com> 09 May 2019, 10:32:09 UTC
af57571 maint: reduced memory requirement, substantially Signed-off-by: Nick Papior <nickpapior@gmail.com> 09 May 2019, 09:31:44 UTC
6b838a1 doc: fixed github issue order Signed-off-by: Nick Papior <nickpapior@gmail.com> 07 May 2019, 12:44:43 UTC
750747e doc: added workshop template (issue) Signed-off-by: Nick Papior <nickpapior@gmail.com> 07 May 2019, 12:43:53 UTC
c6b0e73 maint: added zenodo.json Signed-off-by: Nick Papior <nickpapior@gmail.com> 26 April 2019, 09:29:44 UTC
c51e337 doc: fixed documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> 25 April 2019, 10:55:25 UTC
ebd9032 bug: fixed fano (it should be there now) Signed-off-by: Nick Papior <nickpapior@gmail.com> 25 April 2019, 06:34:58 UTC
44fe5c2 maint: moved phtproj siles to phtproj.py Signed-off-by: Nick Papior <nickpapior@gmail.com> 22 April 2019, 19:57:02 UTC
8991545 maint: moved pht siles to pht.py Signed-off-by: Nick Papior <nickpapior@gmail.com> 22 April 2019, 19:47:58 UTC
d5ab1cd enh: enabled BLAS function retrievals Signed-off-by: Nick Papior <nickpapior@gmail.com> 11 April 2019, 17:09:41 UTC
2d783b4 bug: ensured tuple return Signed-off-by: Nick Papior <nickpapior@gmail.com> 11 April 2019, 07:11:09 UTC
382e663 maint: added constants and fixed return value Added q elementary charge, and G0 conductance quantum. This shows we need a conversion to SI base units so we can do more complicated things. Signed-off-by: Nick Papior <nickpapior@gmail.com> 11 April 2019, 06:59:26 UTC
f0f709c enh: allowed calculations of char-lengths of negative hw Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 April 2019, 07:30:52 UTC
65ccab4 maint: speeded up self-energy calculations, again Signed-off-by: Nick Papior <nickpapior@gmail.com> 08 April 2019, 18:58:36 UTC
1cdec31 enh: trying to speed up self-energy calculations Trying to reduce overhead of solve method by explicitly fetching LAPACK routine in routines using the method multiple times. Signed-off-by: Nick Papior <nickpapior@gmail.com> 08 April 2019, 10:30:04 UTC
3c67f91 test: added test for non-equal atom count in TSHS files Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 April 2019, 11:37:08 UTC
f8cd640 enh: enabled reads of TSHS files with automatic geometry fixes Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 April 2019, 11:25:36 UTC
ab94cd8 maint: getstate updates Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 April 2019, 09:28:43 UTC
383d3b0 bug: fixed pyparsing requirement fixes #121 Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 April 2019, 09:10:33 UTC
ace24ff enh: enabled pickling for BrillouinZone objects This will enable Dask calculations with BrillouinZone objects. Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 April 2019, 13:01:47 UTC
8382ddd doc: updated installation Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 April 2019, 07:55:47 UTC
613d9b7 enh: added spin_moment to Hamiltonian Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 April 2019, 19:05:25 UTC
10ca45c enh: enabled list of atoms in sub_orbital (probably not worth it, but) Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 April 2019, 19:05:09 UTC
d185256 maint: fixed tests Signed-off-by: Nick Papior <nickpapior@gmail.com> 09 March 2019, 16:27:57 UTC
0796348 maint: removed superfluous methods, rotate[abc] Signed-off-by: Nick Papior <nickpapior@gmail.com> 07 March 2019, 12:27:11 UTC
5ffaa84 doc: shortened header in title Signed-off-by: Nick Papior <nickpapior@gmail.com> 07 March 2019, 11:57:43 UTC
f30e423 enh: added wrappers for suppressing warnings Signed-off-by: Nick Papior <nickpapior@gmail.com> 07 March 2019, 08:11:54 UTC
a40a25c maint: fixed version print-out for cmd Also fixed information in sgrid --help command. Signed-off-by: Nick Papior <nickpapior@gmail.com> 06 March 2019, 12:17:46 UTC
3459c48 doc: changed author name to Nick Papior (consistency and remembrance) Signed-off-by: Nick Papior <nickpapior@gmail.com> 06 March 2019, 06:47:09 UTC
27b4ab2 doc: changed headline of documentation page (shorter) Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 March 2019, 07:13:58 UTC
1510092 doc: updated changelog and removed top line in docs Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 March 2019, 07:06:03 UTC
5a855af doc: fixed final links Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 March 2019, 11:45:22 UTC
0f1bc32 doc: fixed links Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 March 2019, 11:36:55 UTC
4caa176 doc: fixed link in README Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 March 2019, 11:25:59 UTC
cd8be8a doc: final update Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 March 2019, 11:15:19 UTC
ead855a doc: shortened the readme Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 March 2019, 10:08:36 UTC
c71056e doc: updated readme conforming to ddbeck/readme-checklist Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 March 2019, 09:33:56 UTC
303d9ac bug: fixed py2.7 clear Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 March 2019, 20:49:21 UTC
8c73a10 Merged #117 implementing: - sub_name, sub_index, reduce and renamed remove to remove_index Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 March 2019, 20:29:16 UTC
31b2e46 enh: added clear to NamedIndex object Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 March 2019, 19:34:27 UTC
a1dac1f Merged #115 which allows fancy indexing (bools) for lots of geometry calls 01 March 2019, 19:15:30 UTC
6580970 enh: added more tests and expanded use of bool Now a _sanitize_atom method exists in the Geometry which allows easy specification of indices through a boolean array. Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 March 2019, 19:15:23 UTC
a9072aa Merge pull request #116 from jonaslb/geom_add_names Adding/prepending/appending geometries preserves named regions 01 March 2019, 17:44:04 UTC
a0f5b19 Merge pull request #1 from zerothi/j-geom_add_names enh: made some wanted changes to #116 01 March 2019, 16:08:55 UTC
61bf9b8 enh: made some wanted changes to #116 - change name from add to merge, this should reduce confusing between already add methods. - added dict type constructor as proposed in the original PR - simplified the merge(add) method since there was some duplicate work done, as well as using additional packages which was not necessary. - added names merging for append/prepend methods in Geometry - removed argument duplicate_names in Geometry.add since I would prefer not having this argument for all methods that should do a merge of names. Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 March 2019, 13:15:07 UTC
7beba52 NamedIndex.add by default raises on dupe names; has several possible behaviours 28 February 2019, 14:30:36 UTC
9b72670 2 NamedIndex.sub_* replace previous sub; reduce added 28 February 2019, 12:55:34 UTC
db08577 maint: small performance improvement in eig reads Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 February 2019, 06:02:29 UTC
38670e6 maint: enabled eig file reads for NC/SOC calculations Signed-off-by: Nick Papior <nickpapior@gmail.com> 27 February 2019, 12:56:26 UTC
5fdf331 Geometry.sub preserves names 26 February 2019, 17:39:54 UTC
e6ac698 Adding geometries preserves named regions 26 February 2019, 16:29:09 UTC
4477266 Fancier indexing 26 February 2019, 14:36:05 UTC
70d5307 Merge pull request #113 from jonaslb/gitignore Added some noisy files to gitignore 26 February 2019, 12:42:52 UTC
b457b07 Added some noisy files to gitignore 26 February 2019, 12:38:22 UTC
a50bc07 Merge pull request #111 from jonaslb/pathlib Added rudimentary support for Path objects in get_sile 24 February 2019, 13:53:07 UTC
2d7dd8e Added rudimentary support for Path objects in get_sile 22 February 2019, 14:32:45 UTC
ef14f41 doc: removed doctest +SKIP They also came to the final documentation which was undesired. Signed-off-by: Nick Papior <nickpapior@gmail.com> 21 February 2019, 15:42:46 UTC
a149199 enh: added first toolbox tool (Poisson solver) Signed-off-by: Nick Papior <nickpapior@gmail.com> 21 February 2019, 06:00:57 UTC
99ff0ba maint: removed write_geom from the API Signed-off-by: Nick Papior <nickpapior@gmail.com> 20 February 2019, 07:50:53 UTC
cbb0951 doc: updated documentation for FC files Signed-off-by: Nick Papior <nickpapior@gmail.com> 20 February 2019, 07:46:40 UTC
ce06fe4 bug: ensured IndexError for column-index == row-shape And streamlined the _array export symbols. Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 February 2019, 09:23:52 UTC
4eea8df enh: allowed grid interpolations for massive dimensions Now the Grid interp function loops on the last dimension to reduce memory requirements for interpolating stuff. Signed-off-by: Nick Papior <nickpapior@gmail.com> 15 February 2019, 08:04:41 UTC
238c5c2 doc: updated documentation for real-space self-energies Signed-off-by: Nick Papior <nickpapior@gmail.com> 06 February 2019, 11:58:07 UTC
ca06d7e doc: cleaned return documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 February 2019, 19:43:31 UTC
deed7f2 enh: added occupation to the phonon modes (using Bose-Einstein distribution) Also fixed many return statements for the documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 February 2019, 12:27:58 UTC
bd099a1 doc: fixed links and badges Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 February 2019, 12:06:40 UTC
a74a672 enh: perf increase for spin_squared Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 February 2019, 20:56:01 UTC
449c091 bug: fixed oplist usage Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 February 2019, 07:38:30 UTC
08dea6a maint: updated manifest.in Signed-off-by: Nick Papior <nickpapior@gmail.com> 02 February 2019, 20:51:03 UTC
ed0f420 maint: forced spin_squared to return oplist This also works by accepting a tuple. Signed-off-by: Nick Papior <nickpapior@gmail.com> 02 February 2019, 15:16:55 UTC
0792072 doc: fixed return values in spin_squared Signed-off-by: Nick Papior <nickpapior@gmail.com> 02 February 2019, 05:56:08 UTC
0fad85c maint: nomenclature in spin_squared Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 February 2019, 18:20:28 UTC
56991f2 doc: added spin_squared to documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 February 2019, 16:40:43 UTC
ffa9b5e test: removed only mark Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 February 2019, 16:18:13 UTC
afb0250 maint: changed spin_squared return value to tuple and extended checks Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 February 2019, 16:17:29 UTC
a5d9024 maint: updated CHANGELOG Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 February 2019, 15:43:48 UTC
544f7f8 enh: added spin_squared configuration to the electron and Hamiltonian Signed-off-by: Nick Papior <nickpapior@gmail.com> 01 February 2019, 13:15:11 UTC
887595b enh: added Grid.index_fold allowing folding stuff Signed-off-by: Nick Papior <nickpapior@gmail.com> 31 January 2019, 10:51:09 UTC
c7b7cd7 maint: updated CHANGELOG Signed-off-by: Nick Papior <nickpapior@gmail.com> 31 January 2019, 08:46:48 UTC
59bce6a test: added oplist tests Signed-off-by: Nick Papior <nickpapior@gmail.com> 31 January 2019, 07:00:33 UTC
b19f646 bug: fixed VASP read for species not aligned Thanks to Mohammad Bahmani for the report. Signed-off-by: Nick Papior <nickpapior@gmail.com> 30 January 2019, 18:25:52 UTC
07f3475 doc: added more citations Signed-off-by: Nick Papior <nickpapior@gmail.com> 30 January 2019, 14:13:55 UTC
09ada68 test: added tests for IndexError in SparseCSR Signed-off-by: Nick Papior <nickpapior@gmail.com> 30 January 2019, 11:33:14 UTC
63d9722 maint: fixed 1.16 changes and raised KeyError for out-of-bounds indexing Signed-off-by: Nick Papior <nickpapior@gmail.com> 30 January 2019, 07:24:35 UTC
9a121a8 maint: cleaned some codacy problems Signed-off-by: Nick Papior <nickpapior@gmail.com> 29 January 2019, 10:07:37 UTC
086d358 Merge pull request #108 from zerothi/ci-fix travis: fixing build-system 29 January 2019, 10:01:02 UTC
b825f1d travis: fixing build-system Changes in the conda-forge build-systems made all sisl-builds fail. This was causing problems for my CI integration. This commit should fix all issues. 29 January 2019, 09:49:54 UTC
43563cb maint: removed test which is outdated It is now allowed to do Hk([] != 0, dtype=float) which is automatically up-casted to the same complex data-type. Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 January 2019, 14:06:08 UTC
b98e56d Merge pull request #107 from zerothi/sub-orbital Sub orbital, fixes #107 Also fixes some other minor issues. 28 January 2019, 13:56:29 UTC
b2f03cc maint: fixed remaining issues in the tests Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 January 2019, 13:49:24 UTC
6e36fb4 maint: added tests for sub/remove_orbital Also uncovered a bug where one was trying to specify a non-existing matrix element. Also added atom indexing to retrieve the indexed orbital. Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 January 2019, 11:09:45 UTC
9b49e91 maint: split sub into sub and sub_orbital The call to sub using orbitals was difficult to use. And the documentation for .sub was becoming difficult to understand. Now sub does one thing, and sub_orbital does another. Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 January 2019, 10:29:59 UTC
c157b3f Merge pull request #105 from jonaslb/rotate_doc Minor fix on rotate documentation: degrees/rads 23 January 2019, 10:48:57 UTC
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