88f92df | Nick Papior | 18 June 2019, 12:16:44 UTC | sisl release: 0.9.6 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 18 June 2019, 12:16:44 UTC |
cc0e705 | Nick Papior | 16 June 2019, 20:12:10 UTC | doc: fixed documentation for missing space Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 June 2019, 20:12:10 UTC |
91ce726 | Nick Papior | 11 June 2019, 12:05:33 UTC | maint: class name restructuring for PHT files Signed-off-by: Nick Papior <nickpapior@gmail.com> | 11 June 2019, 12:05:33 UTC |
53d56bc | Nick Papior | 11 June 2019, 11:43:42 UTC | 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 | Nick Papior | 28 May 2019, 06:52:49 UTC | bug: fixed pivot indices for SE files Signed-off-by: Nick Papior <nickpapior@gmail.com> | 28 May 2019, 06:52:49 UTC |
da086d6 | Nick Papior | 16 May 2019, 11:06:29 UTC | 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 | Nick Papior | 15 May 2019, 11:08:13 UTC | 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 | Nick Papior | 09 May 2019, 10:32:09 UTC | maint: minor setup.py updates and publication lists Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2019, 10:32:09 UTC |
af57571 | Nick Papior | 09 May 2019, 09:31:44 UTC | maint: reduced memory requirement, substantially Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2019, 09:31:44 UTC |
6b838a1 | Nick Papior | 07 May 2019, 12:44:43 UTC | doc: fixed github issue order Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 May 2019, 12:44:43 UTC |
750747e | Nick Papior | 07 May 2019, 12:43:53 UTC | doc: added workshop template (issue) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 May 2019, 12:43:53 UTC |
c6b0e73 | Nick Papior | 26 April 2019, 09:29:44 UTC | maint: added zenodo.json Signed-off-by: Nick Papior <nickpapior@gmail.com> | 26 April 2019, 09:29:44 UTC |
c51e337 | Nick Papior | 25 April 2019, 10:55:25 UTC | doc: fixed documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> | 25 April 2019, 10:55:25 UTC |
ebd9032 | Nick Papior | 25 April 2019, 06:34:58 UTC | bug: fixed fano (it should be there now) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 25 April 2019, 06:34:58 UTC |
44fe5c2 | Nick Papior | 22 April 2019, 19:57:02 UTC | maint: moved phtproj siles to phtproj.py Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 April 2019, 19:57:02 UTC |
8991545 | Nick Papior | 22 April 2019, 19:47:58 UTC | maint: moved pht siles to pht.py Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 April 2019, 19:47:58 UTC |
d5ab1cd | Nick Papior | 11 April 2019, 17:09:41 UTC | enh: enabled BLAS function retrievals Signed-off-by: Nick Papior <nickpapior@gmail.com> | 11 April 2019, 17:09:41 UTC |
2d783b4 | Nick Papior | 11 April 2019, 07:11:09 UTC | bug: ensured tuple return Signed-off-by: Nick Papior <nickpapior@gmail.com> | 11 April 2019, 07:11:09 UTC |
382e663 | Nick Papior | 11 April 2019, 06:59:26 UTC | 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 | Nick Papior | 10 April 2019, 07:30:52 UTC | 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 | Nick Papior | 08 April 2019, 18:58:36 UTC | maint: speeded up self-energy calculations, again Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 April 2019, 18:58:36 UTC |
1cdec31 | Nick Papior | 08 April 2019, 10:30:04 UTC | 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 | Nick Papior | 05 April 2019, 11:37:08 UTC | 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 | Nick Papior | 05 April 2019, 11:25:36 UTC | 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 | Nick Papior | 05 April 2019, 09:28:43 UTC | maint: getstate updates Signed-off-by: Nick Papior <nickpapior@gmail.com> | 05 April 2019, 09:28:43 UTC |
383d3b0 | Nick Papior | 05 April 2019, 09:10:33 UTC | bug: fixed pyparsing requirement fixes #121 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 05 April 2019, 09:10:33 UTC |
ace24ff | Nick Papior | 04 April 2019, 13:01:47 UTC | 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 | Nick Papior | 03 April 2019, 07:55:47 UTC | doc: updated installation Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 April 2019, 07:55:47 UTC |
613d9b7 | Nick Papior | 01 April 2019, 19:05:25 UTC | enh: added spin_moment to Hamiltonian Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 April 2019, 19:05:25 UTC |
10ca45c | Nick Papior | 01 April 2019, 19:05:09 UTC | 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 | Nick Papior | 09 March 2019, 16:27:57 UTC | maint: fixed tests Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 March 2019, 16:27:57 UTC |
0796348 | Nick Papior | 07 March 2019, 12:27:11 UTC | maint: removed superfluous methods, rotate[abc] Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 March 2019, 12:27:11 UTC |
5ffaa84 | Nick Papior | 07 March 2019, 11:57:43 UTC | doc: shortened header in title Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 March 2019, 11:57:43 UTC |
f30e423 | Nick Papior | 07 March 2019, 08:11:54 UTC | enh: added wrappers for suppressing warnings Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 March 2019, 08:11:54 UTC |
a40a25c | Nick Papior | 06 March 2019, 12:17:46 UTC | 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 | Nick Papior | 06 March 2019, 06:47:09 UTC | 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 | Nick Papior | 05 March 2019, 07:13:58 UTC | doc: changed headline of documentation page (shorter) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 05 March 2019, 07:13:58 UTC |
1510092 | Nick Papior | 05 March 2019, 07:06:03 UTC | 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 | Nick Papior | 04 March 2019, 11:45:22 UTC | doc: fixed final links Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 March 2019, 11:45:22 UTC |
0f1bc32 | Nick Papior | 04 March 2019, 11:36:55 UTC | doc: fixed links Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 March 2019, 11:36:55 UTC |
4caa176 | Nick Papior | 04 March 2019, 11:25:59 UTC | doc: fixed link in README Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 March 2019, 11:25:59 UTC |
cd8be8a | Nick Papior | 04 March 2019, 11:15:19 UTC | doc: final update Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 March 2019, 11:15:19 UTC |
ead855a | Nick Papior | 04 March 2019, 10:08:36 UTC | doc: shortened the readme Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 March 2019, 10:08:36 UTC |
c71056e | Nick Papior | 04 March 2019, 09:33:56 UTC | doc: updated readme conforming to ddbeck/readme-checklist Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 March 2019, 09:33:56 UTC |
303d9ac | Nick Papior | 01 March 2019, 20:49:21 UTC | bug: fixed py2.7 clear Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 March 2019, 20:49:21 UTC |
8c73a10 | Nick Papior | 01 March 2019, 20:29:16 UTC | 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 | Nick Papior | 01 March 2019, 19:34:27 UTC | enh: added clear to NamedIndex object Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 March 2019, 19:34:27 UTC |
a1dac1f | Nick Papior | 01 March 2019, 19:15:30 UTC | Merged #115 which allows fancy indexing (bools) for lots of geometry calls | 01 March 2019, 19:15:30 UTC |
6580970 | Nick Papior | 01 March 2019, 19:15:23 UTC | 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 | Nick R. Papior | 01 March 2019, 17:44:04 UTC | Merge pull request #116 from jonaslb/geom_add_names Adding/prepending/appending geometries preserves named regions | 01 March 2019, 17:44:04 UTC |
a0f5b19 | Jonas L. B | 01 March 2019, 16:08:55 UTC | 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 | Nick Papior | 01 March 2019, 13:15:07 UTC | 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 | Jonas Lundholm Bertelsen | 28 February 2019, 14:30:36 UTC | NamedIndex.add by default raises on dupe names; has several possible behaviours | 28 February 2019, 14:30:36 UTC |
9b72670 | Jonas Lundholm Bertelsen | 28 February 2019, 12:55:34 UTC | 2 NamedIndex.sub_* replace previous sub; reduce added | 28 February 2019, 12:55:34 UTC |
db08577 | Nick Papior | 28 February 2019, 06:02:29 UTC | maint: small performance improvement in eig reads Signed-off-by: Nick Papior <nickpapior@gmail.com> | 28 February 2019, 06:02:29 UTC |
38670e6 | Nick Papior | 27 February 2019, 12:56:26 UTC | 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 | Jonas Lundholm Bertelsen | 26 February 2019, 17:31:16 UTC | Geometry.sub preserves names | 26 February 2019, 17:39:54 UTC |
e6ac698 | Jonas Lundholm Bertelsen | 26 February 2019, 16:29:09 UTC | Adding geometries preserves named regions | 26 February 2019, 16:29:09 UTC |
4477266 | Jonas Lundholm Bertelsen | 26 February 2019, 14:36:05 UTC | Fancier indexing | 26 February 2019, 14:36:05 UTC |
70d5307 | Nick R. Papior | 26 February 2019, 12:42:52 UTC | Merge pull request #113 from jonaslb/gitignore Added some noisy files to gitignore | 26 February 2019, 12:42:52 UTC |
b457b07 | Jonas Lundholm Bertelsen | 26 February 2019, 09:24:38 UTC | Added some noisy files to gitignore | 26 February 2019, 12:38:22 UTC |
a50bc07 | Nick R. Papior | 24 February 2019, 13:53:07 UTC | Merge pull request #111 from jonaslb/pathlib Added rudimentary support for Path objects in get_sile | 24 February 2019, 13:53:07 UTC |
2d7dd8e | Jonas Lundholm Bertelsen | 22 February 2019, 13:36:31 UTC | Added rudimentary support for Path objects in get_sile | 22 February 2019, 14:32:45 UTC |
ef14f41 | Nick Papior | 21 February 2019, 15:42:46 UTC | 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 | Nick Papior | 21 February 2019, 06:00:57 UTC | enh: added first toolbox tool (Poisson solver) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 21 February 2019, 06:00:57 UTC |
99ff0ba | Nick Papior | 20 February 2019, 07:50:53 UTC | maint: removed write_geom from the API Signed-off-by: Nick Papior <nickpapior@gmail.com> | 20 February 2019, 07:50:53 UTC |
cbb0951 | Nick Papior | 20 February 2019, 07:46:40 UTC | doc: updated documentation for FC files Signed-off-by: Nick Papior <nickpapior@gmail.com> | 20 February 2019, 07:46:40 UTC |
ce06fe4 | Nick Papior | 18 February 2019, 09:23:52 UTC | 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 | Nick Papior | 15 February 2019, 08:04:41 UTC | 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 | Nick Papior | 06 February 2019, 11:58:07 UTC | doc: updated documentation for real-space self-energies Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 February 2019, 11:58:07 UTC |
ca06d7e | Nick Papior | 05 February 2019, 19:43:31 UTC | doc: cleaned return documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> | 05 February 2019, 19:43:31 UTC |
deed7f2 | Nick Papior | 05 February 2019, 12:27:58 UTC | 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 | Nick Papior | 05 February 2019, 12:06:40 UTC | doc: fixed links and badges Signed-off-by: Nick Papior <nickpapior@gmail.com> | 05 February 2019, 12:06:40 UTC |
a74a672 | Nick Papior | 04 February 2019, 20:56:01 UTC | enh: perf increase for spin_squared Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 February 2019, 20:56:01 UTC |
449c091 | Nick Papior | 03 February 2019, 07:38:30 UTC | bug: fixed oplist usage Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 February 2019, 07:38:30 UTC |
08dea6a | Nick Papior | 02 February 2019, 20:51:03 UTC | maint: updated manifest.in Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 February 2019, 20:51:03 UTC |
ed0f420 | Nick Papior | 02 February 2019, 15:16:55 UTC | 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 | Nick Papior | 02 February 2019, 05:56:08 UTC | doc: fixed return values in spin_squared Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 February 2019, 05:56:08 UTC |
0fad85c | Nick Papior | 01 February 2019, 18:20:28 UTC | maint: nomenclature in spin_squared Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 February 2019, 18:20:28 UTC |
56991f2 | Nick Papior | 01 February 2019, 16:40:43 UTC | doc: added spin_squared to documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 February 2019, 16:40:43 UTC |
ffa9b5e | Nick Papior | 01 February 2019, 16:18:13 UTC | test: removed only mark Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 February 2019, 16:18:13 UTC |
afb0250 | Nick Papior | 01 February 2019, 16:17:29 UTC | 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 | Nick Papior | 01 February 2019, 15:43:48 UTC | maint: updated CHANGELOG Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 February 2019, 15:43:48 UTC |
544f7f8 | Nick Papior | 01 February 2019, 13:15:11 UTC | 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 | Nick Papior | 31 January 2019, 10:51:09 UTC | enh: added Grid.index_fold allowing folding stuff Signed-off-by: Nick Papior <nickpapior@gmail.com> | 31 January 2019, 10:51:09 UTC |
c7b7cd7 | Nick Papior | 31 January 2019, 08:46:48 UTC | maint: updated CHANGELOG Signed-off-by: Nick Papior <nickpapior@gmail.com> | 31 January 2019, 08:46:48 UTC |
59bce6a | Nick Papior | 31 January 2019, 07:00:33 UTC | test: added oplist tests Signed-off-by: Nick Papior <nickpapior@gmail.com> | 31 January 2019, 07:00:33 UTC |
b19f646 | Nick Papior | 30 January 2019, 18:25:52 UTC | 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 | Nick Papior | 30 January 2019, 14:13:55 UTC | doc: added more citations Signed-off-by: Nick Papior <nickpapior@gmail.com> | 30 January 2019, 14:13:55 UTC |
09ada68 | Nick Papior | 30 January 2019, 11:33:14 UTC | test: added tests for IndexError in SparseCSR Signed-off-by: Nick Papior <nickpapior@gmail.com> | 30 January 2019, 11:33:14 UTC |
63d9722 | Nick Papior | 30 January 2019, 07:24:35 UTC | 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 | Nick Papior | 29 January 2019, 10:07:37 UTC | maint: cleaned some codacy problems Signed-off-by: Nick Papior <nickpapior@gmail.com> | 29 January 2019, 10:07:37 UTC |
086d358 | Nick R. Papior | 29 January 2019, 10:01:02 UTC | Merge pull request #108 from zerothi/ci-fix travis: fixing build-system | 29 January 2019, 10:01:02 UTC |
b825f1d | Nick Papior | 28 January 2019, 14:11:14 UTC | 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 | Nick Papior | 28 January 2019, 14:06:08 UTC | 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 | Nick R. Papior | 28 January 2019, 13:56:29 UTC | 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 | Nick Papior | 28 January 2019, 13:49:24 UTC | maint: fixed remaining issues in the tests Signed-off-by: Nick Papior <nickpapior@gmail.com> | 28 January 2019, 13:49:24 UTC |
6e36fb4 | Nick Papior | 28 January 2019, 11:09:45 UTC | 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 | Nick Papior | 28 January 2019, 10:29:59 UTC | 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 | Nick R. Papior | 23 January 2019, 10:48:57 UTC | Merge pull request #105 from jonaslb/rotate_doc Minor fix on rotate documentation: degrees/rads | 23 January 2019, 10:48:57 UTC |