| 5512acb | Nick Papior | 10 May 2016, 10:37:47 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 10 May 2016, 10:37:47 UTC |
| 579bcc7 | Nick Papior | 10 May 2016, 09:59:41 UTC | bug: fixed possible read of write_version Signed-off-by: Nick Papior <nickpapior@gmail.com> | 10 May 2016, 09:59:41 UTC |
| bfa9f89 | Nick Papior | 10 May 2016, 08:59:45 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 10 May 2016, 08:59:45 UTC |
| 9152424 | Nick Papior | 10 May 2016, 08:59:18 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 10 May 2016, 08:59:18 UTC |
| c51ad8a | Nick Papior | 10 May 2016, 08:59:09 UTC | fixed tag.sh Signed-off-by: Nick Papior <nickpapior@gmail.com> | 10 May 2016, 08:59:09 UTC |
| 98b280d | Nick Papior | 10 May 2016, 07:55:44 UTC | bug: fixed travis Signed-off-by: Nick Papior <nickpapior@gmail.com> | 10 May 2016, 07:55:44 UTC |
| 20bd617 | Nick Papior | 10 May 2016, 07:43:05 UTC | API: changed project name to sisl Signed-off-by: Nick Papior <nickpapior@gmail.com> | 10 May 2016, 07:43:05 UTC |
| 3247707 | Nick Papior | 10 May 2016, 07:39:00 UTC | enh: created wheel installation Signed-off-by: Nick Papior <nickpapior@gmail.com> | 10 May 2016, 07:39:00 UTC |
| df5ae0f | Nick Papior | 09 May 2016, 21:59:33 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2016, 21:59:33 UTC |
| f55f276 | Nick Papior | 09 May 2016, 21:59:32 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2016, 21:59:32 UTC |
| fc61120 | Nick Papior | 09 May 2016, 21:59:10 UTC | enh: enabled wheel distribution build Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2016, 21:59:10 UTC |
| 6730921 | Nick Papior | 09 May 2016, 21:42:46 UTC | doc: POTCAR also contain species information Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2016, 21:42:46 UTC |
| 3b1f5c8 | Nick Papior | 09 May 2016, 13:33:26 UTC | pep8: used autopep8 -a -a Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2016, 13:33:26 UTC |
| 497e7e8 | Nick Papior | 09 May 2016, 13:27:55 UTC | enh: added bond-currents (reduced orbital currents) This requires a passing of the orbital_current data and thus requires an initial call to orbital_current. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2016, 13:27:55 UTC |
| ae653a3 | Nick Papior | 09 May 2016, 10:00:17 UTC | bug: fixed bond-currents and DOS Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2016, 10:00:17 UTC |
| 4dbfd5c | Nick Papior | 09 May 2016, 09:40:39 UTC | bug: default NCSile to access = 1 This meant some restructuring of the getattr function Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 May 2016, 09:41:13 UTC |
| 96fab7a | Nick Papior | 08 May 2016, 20:32:45 UTC | enh: added alot of variable reads to tbtrans This will accommodate interaction with data models in a more stringent way. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 May 2016, 20:32:45 UTC |
| 7917b1c | Nick Papior | 08 May 2016, 20:32:15 UTC | enh: changed default access of NetCDF files to access=1 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 May 2016, 20:32:15 UTC |
| 0b03978 | Nick Papior | 08 May 2016, 20:31:52 UTC | enh: added len(Atom) to return # of orbitals Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 May 2016, 20:31:52 UTC |
| 781dc39 | Nick Papior | 08 May 2016, 20:06:36 UTC | doc: changed README.md Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 May 2016, 20:06:36 UTC |
| 093bc74 | Nick Papior | 04 May 2016, 08:55:40 UTC | enh: added read for SuperCell Changed README.md documentation of reading a geometry so that they interact through the Geometry object. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 May 2016, 08:55:40 UTC |
| 42f1bd5 | Nick Papior | 03 May 2016, 15:06:06 UTC | bug: Fixed dR read and POSCAR file reads The dR value was not updated if changing the atoms. This attribute is now a property. The POSCAR reading had a bug, now it reads it correctly. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 May 2016, 15:06:06 UTC |
| 535e59d | Nick Papior | 02 May 2016, 08:53:21 UTC | enh: Added documentation of Ef for write_tb Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 May 2016, 08:53:21 UTC |
| 9512038 | Nick Papior | 01 May 2016, 18:46:35 UTC | enh: Speed up functions slightly by reducing numpy lookup Made direct function references for common used functions in heavy duty routines. This should only have a minor effect. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 May 2016, 18:46:35 UTC |
| fb99ffe | Nick Papior | 16 March 2016, 10:27:25 UTC | bug: fixed reading variables from netcdf tbtrans Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 March 2016, 10:27:25 UTC |
| 0eb994d | Nick Papior | 02 March 2016, 16:59:41 UTC | enh: added swap interface for swapping atomic indices Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 March 2016, 16:59:41 UTC |
| b75efd9 | Nick Papior | 02 March 2016, 10:18:01 UTC | enh: pretty-print of geometry for many species Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 March 2016, 10:18:01 UTC |
| 0a48ace | Nick Papior | 02 March 2016, 10:15:27 UTC | bug: removed sys from read_geom Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 March 2016, 10:15:27 UTC |
| 53c991d | Nick Papior | 02 March 2016, 10:14:59 UTC | bug: fixed wrong index usage in species index Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 March 2016, 10:14:59 UTC |
| d188023 | Nick Papior | 02 March 2016, 10:08:09 UTC | Small bug-fixes for FDF reading - Still a bug regarding the case of species Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 March 2016, 10:08:09 UTC |
| 6c51ec9 | Nick Papior | 17 February 2016, 22:11:49 UTC | Fixed case checking for reading/writing fdf Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 February 2016, 22:11:49 UTC |
| 9646ab8 | Nick Papior | 17 February 2016, 22:04:09 UTC | Fixed sgeom -R flags, and corrected 56d4cf28 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 February 2016, 22:04:09 UTC |
| 56d4cf2 | Nick Papior | 17 February 2016, 21:57:07 UTC | Fixed fdf block reading without endblock with signature Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 February 2016, 21:57:07 UTC |
| 8fec8c5 | Nick Papior | 12 February 2016, 01:14:44 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 February 2016, 01:14:44 UTC |
| c7899b2 | Nick Papior | 12 February 2016, 01:14:34 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 February 2016, 01:14:34 UTC |
| 13513ad | Nick Papior | 12 February 2016, 01:13:59 UTC | Added setupegg.py in hopes of correct installation of egg file Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 February 2016, 01:13:59 UTC |
| 7ce8017 | Nick Papior | 12 February 2016, 01:04:29 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 February 2016, 01:04:29 UTC |
| a4186c5 | Nick Papior | 12 February 2016, 01:04:14 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 February 2016, 01:04:14 UTC |
| 1a0cfbe | Nick Papior | 12 February 2016, 01:04:02 UTC | build: Added more compliance regarding the build system - Added a few statements ensuring setuptools loaded for wheel and trying to force numpy before setup. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 February 2016, 01:04:02 UTC |
| a646025 | Nick Papior | 12 February 2016, 00:53:23 UTC | Implemented access and several data members for TBTransSile - Several data objects in the TBTransSile are now accessible from the object directly. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 February 2016, 00:53:23 UTC |
| 56f84ad | Nick Papior | 12 February 2016, 00:52:35 UTC | Enhanced NCSile handling - Enabled "fast" access if the subsequent class implements easy access tables for often used variables in the NCSile. This is convenient for small arrays being used a lot. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 February 2016, 00:52:35 UTC |
| 3b37ca0 | Nick Papior | 05 January 2016, 08:08:45 UTC | enh: enabled geom import statements Signed-off-by: Nick Papior <nickpapior@gmail.com> | 05 January 2016, 08:08:45 UTC |
| 3b2fff4 | Nick Papior | 03 January 2016, 17:54:18 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2016, 17:54:18 UTC |
| e1392f8 | Nick Papior | 03 January 2016, 17:54:09 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2016, 17:54:09 UTC |
| 8bfe94d | Nick Papior | 03 January 2016, 17:40:58 UTC | enh: removed reading which does not always work. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2016, 17:40:58 UTC |
| 1d78287 | Nick Papior | 03 January 2016, 17:36:57 UTC | enh: script change for sgeom Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2016, 17:36:57 UTC |
| b88b508 | Nick Papior | 01 January 2016, 23:35:11 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 January 2016, 23:35:11 UTC |
| 0053ce1 | Nick Papior | 01 January 2016, 23:34:46 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 January 2016, 23:34:46 UTC |
| 26d37a0 | Nick Papior | 01 January 2016, 23:34:33 UTC | build: bug Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 January 2016, 23:34:33 UTC |
| 28d9ac7 | Nick Papior | 01 January 2016, 23:33:05 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 January 2016, 23:33:05 UTC |
| 3ded391 | Nick Papior | 01 January 2016, 23:33:05 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 January 2016, 23:33:05 UTC |
| 9f01b1d | Nick Papior | 01 January 2016, 23:32:59 UTC | build: fixes for pypi Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 January 2016, 23:32:59 UTC |
| ceaf84f | Nick Papior | 01 January 2016, 16:42:46 UTC | build: fixed build Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 January 2016, 16:42:46 UTC |
| b88adcc | Nick Papior | 22 December 2015, 08:58:02 UTC | enh: added description for pypi Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 December 2015, 08:58:02 UTC |
| e3fc511 | Nick Papior | 21 December 2015, 21:38:23 UTC | Added manifest for PYPI Signed-off-by: Nick Papior <nickpapior@gmail.com> | 21 December 2015, 21:38:23 UTC |
| b844e16 | Nick Papior | 17 December 2015, 23:12:19 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 December 2015, 23:12:19 UTC |
| 04b4ef0 | Nick Papior | 17 December 2015, 23:12:03 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 December 2015, 23:12:03 UTC |
| 15ae1fa | Nick Papior | 17 December 2015, 23:11:57 UTC | bug: fixed possibly missing overlap elements (sp2tb) - When creating a TightBinding model from a sparsity pattern we forgot to check both H and S, now this is enforced to ensure that all elements are there. - Small bug, when printing a warning message, has been corrected. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 December 2015, 23:11:57 UTC |
| 8231d97 | Nick Papior | 17 December 2015, 17:38:40 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 December 2015, 17:38:40 UTC |
| e5cb3ec | Nick Papior | 17 December 2015, 17:38:29 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 December 2015, 17:38:29 UTC |
| 13f8e66 | Nick Papior | 17 December 2015, 17:24:26 UTC | build: preparing for pypi release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 December 2015, 17:37:53 UTC |
| 42d1cda | Nick Papior | 12 December 2015, 11:49:22 UTC | enh: Enabled wrap-arounds for remove/sub - When removing atoms a wrap-around for negative numbers are useful. This is now enabled. Also larger quantities are wrapped to the unit-cell. - Added tests to check this. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 December 2015, 11:49:22 UTC |
| ff3672c | Nick Papior | 08 December 2015, 09:37:21 UTC | bug: bugfixes when rotating structure (non-copy) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 December 2015, 09:37:21 UTC |
| de61120 | Nick Papior | 07 December 2015, 21:41:25 UTC | doc: update Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2015, 21:41:25 UTC |
| d7066ee | Nick Papior | 07 December 2015, 20:46:09 UTC | doc: update Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2015, 20:46:09 UTC |
| 6de527f | Nick Papior | 07 December 2015, 20:16:32 UTC | doc: updated Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2015, 20:16:32 UTC |
| 40d1d35 | Nick Papior | 07 December 2015, 19:45:44 UTC | doc: small update Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2015, 19:45:44 UTC |
| cfed310 | Nick Papior | 07 December 2015, 19:11:07 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2015, 19:11:07 UTC |
| 8d822ac | Nick Papior | 07 December 2015, 19:11:07 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2015, 19:11:07 UTC |
| 3614d99 | Nick Papior | 07 December 2015, 19:10:21 UTC | doc: Updated documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2015, 19:10:21 UTC |
| 73fc5e8 | Nick Papior | 07 December 2015, 14:50:38 UTC | enh: faster GULP read, faster IO Sile - Changed the way the step_to and step_either reads lines. Now the checks for case and lists are done at a higher level reducing the checks considerably for large files. - Enhanced throughput for GULP TB models. The enhancement is due to only setting the elements on a per row basis, instead of element wise. This means that the lil_matrix only gets updated once per row, no times, instead of noXno times with alot of zeroes. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2015, 14:50:38 UTC |
| bbccc85 | Nick Papior | 06 December 2015, 19:51:55 UTC | bug: fixed usage of _cmp_args from NCSile Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 December 2015, 19:51:55 UTC |
| bf7dd50 | Nick Papior | 04 December 2015, 11:25:22 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 December 2015, 11:25:22 UTC |
| 575399d | Nick Papior | 04 December 2015, 11:25:22 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 December 2015, 11:25:22 UTC |
| beef56c | Nick Papior | 04 December 2015, 11:23:27 UTC | bug: fixed non-found element in step_either Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 December 2015, 11:23:27 UTC |
| e4ff099 | Nick Papior | 04 December 2015, 10:16:17 UTC | build: enhanced the build travis job for different settings Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 December 2015, 10:16:17 UTC |
| 6dace89 | Nick Papior | 03 December 2015, 14:55:21 UTC | bug: Fixed, setup should be called before creating mode Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 December 2015, 14:55:21 UTC |
| 4773420 | Nick Papior | 03 December 2015, 14:49:10 UTC | bug: Fixed Mutable constants in class methods - The Mutable constants are now created via a setup script. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 December 2015, 14:49:10 UTC |
| c0a7ccd | Nick Papior | 03 December 2015, 10:36:22 UTC | doc: Added link to API documentation Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 December 2015, 10:36:22 UTC |
| ad2aa88 | Nick Papior | 02 December 2015, 23:47:55 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 December 2015, 23:47:55 UTC |
| c6796d2 | Nick Papior | 02 December 2015, 23:47:55 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 December 2015, 23:47:55 UTC |
| 22c7348 | Nick Papior | 02 December 2015, 23:38:20 UTC | doc: Updated documentation of atom.py Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 December 2015, 23:38:20 UTC |
| 406bffc | Nick Papior | 02 December 2015, 18:27:21 UTC | enh: removed wiki from the repo Signed-off-by: Nick Papior <nickpapior@gmail.com> | 02 December 2015, 18:27:21 UTC |
| 825cc32 | Nick Papior | 01 December 2015, 15:40:22 UTC | enh: tag.sh now prints out the current sids version. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 December 2015, 15:40:22 UTC |
| 6ea4aae | Nick Papior | 01 December 2015, 15:39:51 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 December 2015, 15:39:51 UTC |
| 10752ec | Nick Papior | 01 December 2015, 15:39:51 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 December 2015, 15:39:51 UTC |
| 993a9db | Nick Papior | 01 December 2015, 15:38:30 UTC | enh: Enabled full control of GULP reading - The gulp output has several different ways of writing the information. Hence we now allow the user full control via setting lookup keys. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 01 December 2015, 15:38:30 UTC |
| 71b7636 | Nick Papior | 29 November 2015, 11:59:12 UTC | enh: enabled pickling Atom,SuperCell,Geometry - Also enabled __eq__ and __ne__ for comparisons Signed-off-by: Nick Papior <nickpapior@gmail.com> | 29 November 2015, 11:59:12 UTC |
| 24a4157 | Nick Papior | 29 November 2015, 09:50:23 UTC | Revert "enh: Implemented siesta grid scaling for correct units" This reverts commit 747c2d8e99b521f167bbbdbfdf25a23a6ef95808. | 29 November 2015, 09:50:23 UTC |
| 747c2d8 | Nick Papior | 24 November 2015, 20:11:55 UTC | enh: Implemented siesta grid scaling for correct units - The grids are now scaled with the volume and the units Signed-off-by: Nick Papior <nickpapior@gmail.com> | 24 November 2015, 20:11:55 UTC |
| 3eb59c5 | Nick Papior | 18 November 2015, 17:18:08 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 18 November 2015, 17:18:08 UTC |
| cf6e943 | Nick Papior | 18 November 2015, 17:18:08 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 18 November 2015, 17:18:08 UTC |
| d9854e1 | Nick Papior | 18 November 2015, 17:14:59 UTC | enh: Added TightBinding no field, converted Error to Warning - The TightBinding.no was grabbed from the geometry, however, in the unlikely event that a user changes the geometry without calling reset then that value is wrong. We now error out when calling finalize if the two does not equal. - An error when cutting a TightBinding model failed due to geometry failing has been changed to a warning. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 18 November 2015, 17:14:59 UTC |
| db36688 | Nick Papior | 17 November 2015, 12:27:16 UTC | doc: Added six dependency on documentation. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 November 2015, 12:27:16 UTC |
| ad20f4a | Nick Papior | 16 November 2015, 08:43:18 UTC | Taking average is faster Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 November 2015, 08:43:18 UTC |
| 5fa2cd2 | Nick Papior | 16 November 2015, 08:33:58 UTC | enh: faster dcell calculation Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 November 2015, 08:33:58 UTC |
| 1caa12f | Nick Papior | 15 November 2015, 22:06:03 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2015, 22:06:03 UTC |
| 78cf661 | Nick Papior | 15 November 2015, 22:06:02 UTC | Prepping for release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2015, 22:06:02 UTC |
| 4e01e5f | Nick Papior | 15 November 2015, 12:44:57 UTC | bug: fixed grid operations with non-grid operand Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2015, 12:44:57 UTC |
| 8ded1df | Nick Papior | 15 November 2015, 09:19:47 UTC | bug: fixed type of rotation vector Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2015, 09:19:47 UTC |
