| 52da444 | Nick Papior | 23 February 2017, 07:59:18 UTC | sisl release: 0.8.1 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 23 February 2017, 07:59:18 UTC |
| 8f843e1 | Nick Papior | 23 February 2017, 07:58:32 UTC | bug: fixed reading TSHS files The ISC array offsets were read as C ordered arrays, but f2py returns F ordered arrays. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 23 February 2017, 07:58:32 UTC |
| b4cec55 | Nick Papior | 22 February 2017, 10:49:30 UTC | maint: trying travis 3.6 python Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 February 2017, 10:49:30 UTC |
| b7c5275 | Nick Papior | 22 February 2017, 10:45:00 UTC | enh: updated categories of the package Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 February 2017, 10:45:00 UTC |
| f164f9d | Nick Papior | 17 February 2017, 10:39:57 UTC | bug: orbital notation on the command-line is really difficult Shells tend to expand [, and thus we need a different delimiter. Now {, [ or * is allowed. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 February 2017, 10:39:57 UTC |
| a8fe207 | Nick Papior | 17 February 2017, 09:50:01 UTC | enh: information printout for the tbt.nc files, added spin tbt.nc files Now both _DN/_UP.nc files are enabled in the io routines. chemical_potential/electronic_temperature for tbtnc now returns single values Added list2range which takes a list of integers and converts it to a pretty-printed range (handy for info output) Added info output of the tbtnc files. Doing: sdata *.TBT.nc --info prints out the content of the file. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 17 February 2017, 09:50:01 UTC |
| ee6ba94 | Nick Papior | 14 February 2017, 12:25:03 UTC | build: uddated tag to follow v<> version numbers Signed-off-by: Nick Papior <nickpapior@gmail.com> | 14 February 2017, 12:25:03 UTC |
| 1e826be | Nick Papior | 14 February 2017, 12:03:10 UTC | doc: updated NEWS file Signed-off-by: Nick Papior <nickpapior@gmail.com> | 14 February 2017, 12:03:10 UTC |
| 26d4760 | Nick Papior | 13 February 2017, 12:10:09 UTC | enh: added format specification to Geometry class Now one may fine-tune the output to other text files by explicitly specifying the precision of the output. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 13 February 2017, 12:10:09 UTC |
| d276310 | Nick Papior | 25 January 2017, 07:57:57 UTC | maint: fixed pep8 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 25 January 2017, 07:57:57 UTC |
| d7c60f0 | Nick Papior | 25 January 2017, 07:56:46 UTC | enh: added translate function to the geometry Signed-off-by: Nick Papior <nickpapior@gmail.com> | 25 January 2017, 07:56:46 UTC |
| 9b9f583 | Nick Papior | 25 January 2017, 07:14:09 UTC | bug: fixed reading external block stuff from pipe Signed-off-by: Nick Papior <nickpapior@gmail.com> | 25 January 2017, 07:14:09 UTC |
| 25225ea | Nick Papior | 18 January 2017, 07:13:12 UTC | maint: updated interface for write_geom Signed-off-by: Nick Papior <nickpapior@gmail.com> | 18 January 2017, 07:13:12 UTC |
| 94184c4 | Nick Papior | 16 January 2017, 07:10:01 UTC | test: added more Shape tests Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 January 2017, 07:10:01 UTC |
| db8a7d9 | Nick Papior | 15 January 2017, 10:57:53 UTC | enh: changed internal_radius to displacement in Shape The displacement is a vector such that a grid of the Shape with spacing according to the displacement will encompass all volume. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 January 2017, 10:57:53 UTC |
| 128fc35 | Nick Papior | 15 January 2017, 10:43:36 UTC | enh: added Shapes to the construct method of the Hamiltonian object Currently there are inconsistencies because of not being able to correctly calculate the number of atoms per volume depending on the shape. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 January 2017, 10:43:36 UTC |
| 7d60c62 | Nick Papior | 14 January 2017, 10:05:03 UTC | enh: updated tests with attributes for their package Signed-off-by: Nick Papior <nickpapior@gmail.com> | 14 January 2017, 10:05:03 UTC |
| 395544d | Nick Papior | 14 January 2017, 10:04:45 UTC | enh: added Shape directory with commonly used shapes Their usage is mainly to try and speed up the construction of the sparse matrices using direct shapes. The old method of iter_block(...) is very good, but it is performing a random lookup of the atoms. Instead one can do a fixed grid by moving rectangles/circles around in a fixed section to ensure the complete grid is sampled. This means that the Geometry class has gotten two new methods: - within - within_sc which both return the same thing as close, close_sc, respectively. Instead of a arguments xyz_ia and dR, there is a shapes argument which contains the center (xyz_ia) and their extend (dR) and thus are fully controlled from outside. However, to function properly one _has_ to have an increasing order of shapes, i.e. shape[0] < shape[1] < shape[...] etc. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 14 January 2017, 10:04:45 UTC |
| 3e9e7b3 | Nick Papior | 13 January 2017, 17:07:55 UTC | doc: fixed os in pypi Signed-off-by: Nick Papior <nickpapior@gmail.com> | 13 January 2017, 17:07:55 UTC |
| f08398f | Nick Papior | 13 January 2017, 14:51:38 UTC | enh: added plot to tbtnc for plotting on cmd Signed-off-by: Nick Papior <nickpapior@gmail.com> | 13 January 2017, 14:51:38 UTC |
| fdf530e | Nick Papior | 12 January 2017, 23:46:47 UTC | bug: fixed file specification and reading in fdf Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 January 2017, 23:46:47 UTC |
| ed461ae | Nick Papior | 12 January 2017, 16:37:51 UTC | doc: added green function keywords in README Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 January 2017, 16:37:51 UTC |
| b7cc5dc | Nick Papior | 12 January 2017, 11:36:46 UTC | bug: finalized the set/get method for fdf Now sdata run.fdf edit -s/-g enables setting/getting flags from the fdf file. A couple of bugs have been fixed in this regard: - retrieval of the current file-name from the fdf-Sile is now working correctly. - The `Sile`s now stores the file-name in the _file variable and uses a property to retrieve the filename. - Fixed reading of lines where the comment field was used. - Added a print function to the fdf-sile which returns a representation of the key + value in a consistent way. - Fixed get_sile function and how the exceptions was raised. Now it can actually figure out if it is a non-implemented Sile, or due to parsing of the file. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 12 January 2017, 11:36:46 UTC |
| 29e4287 | Nick Papior | 11 January 2017, 08:00:17 UTC | doc: fixed README.md for github page Signed-off-by: Nick Papior <nickpapior@gmail.com> | 11 January 2017, 08:00:17 UTC |
| 53c8f77 | Nick Papior | 09 January 2017, 23:20:45 UTC | test: added new test for setting in the atom object Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 January 2017, 23:20:45 UTC |
| 76c0de9 | Nick Papior | 09 January 2017, 23:14:23 UTC | test: added test of previous bug Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 January 2017, 23:14:23 UTC |
| c0f82a6 | Nick Papior | 09 January 2017, 23:11:42 UTC | bug: fixed bug in changing an atom in the Geometry The indexing was swapped. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 January 2017, 23:11:42 UTC |
| 1cbdd69 | Nick Papior | 09 January 2017, 09:27:43 UTC | enh: finalized reduce function and added reorder The Atoms.reduce removes all un-used atoms from the unique list. Atoms.reorder sorts the species according to appearence in the specie list Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 January 2017, 09:27:43 UTC |
| 30d54e6 | Nick Papior | 07 January 2017, 20:15:55 UTC | enh: updated Atoms class to have the same editing routines The implementations are: - reverse - swap - tile - repeat - ... all routines. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 20:15:55 UTC |
| 651c665 | Nick Papior | 07 January 2017, 17:07:13 UTC | maint: updated readme for installation with pypi and conda Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 17:07:13 UTC |
| cb2ff29 | Nick Papior | 07 January 2017, 16:56:34 UTC | enh: trying to fix tag.sh for automatic release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 16:56:34 UTC |
| 7605eae | Nick Papior | 07 January 2017, 16:27:12 UTC | maint: prepared NEWS file for next release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 16:27:12 UTC |
| 6aaee79 | Nick Papior | 07 January 2017, 16:11:13 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 16:11:13 UTC |
| 57daf07 | Nick Papior | 07 January 2017, 16:11:00 UTC | sisl release: 0.8.0 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 16:11:00 UTC |
| d21c2d9 | Nick Papior | 07 January 2017, 16:09:54 UTC | maint: updated NEWS Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 16:09:54 UTC |
| fca5755 | Nick Papior | 07 January 2017, 16:03:24 UTC | bug: fixed py3 map in Geometry.__init__ Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 16:03:24 UTC |
| 98a024d | Nick Papior | 07 January 2017, 15:59:44 UTC | enh: added the pep8.sh script Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 15:59:44 UTC |
| a17d144 | Nick Papior | 07 January 2017, 15:58:56 UTC | maint: fixed a bunch of pep8 stuff Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 15:58:56 UTC |
| 29554f5 | Nick Papior | 07 January 2017, 15:55:49 UTC | enh: added Atoms class to retain information regarding list of Atom's The old way of storing an array of Atom objects which may have had many duplicates was inefficient. Now the geometry has a contained Atoms class associated which essentially contains a list of unique Atom objects and a list of indices to refer to the unique list. This Atoms object does not know anything else and it deals with automatic overriding of Atom such that one can still do: Geometry.atom[i] = Atom(...) this is handy because it automatically detects whether a new specie is necessary. This fixes #7. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 15:55:49 UTC |
| bab05fe | Nick Papior | 07 January 2017, 14:21:57 UTC | enh: added iterator for Atoms object which returns atom and list of indices Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 14:21:57 UTC |
| 8a92af4 | Nick Papior | 07 January 2017, 14:08:08 UTC | enh: enabled the Atoms object to hold ordered species list Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 14:08:08 UTC |
| f4634e7 | Nick Papior | 07 January 2017, 11:38:17 UTC | enh: added fractional coordinates (fxyz) to geometry class Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 January 2017, 11:38:17 UTC |
| c55f3c2 | Nick Papior | 06 January 2017, 21:29:47 UTC | build: updated tag.sh for better conda support Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 21:29:47 UTC |
| 7d3f9b1 | Nick Papior | 06 January 2017, 19:05:43 UTC | build: updated tag.sh to enable conda for 2.7 and 3.5 Fixes #19 by adding support for conda installations. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 19:05:43 UTC |
| 2f93ecd | Nick Papior | 06 January 2017, 15:29:18 UTC | bug: fixed bracket for conda badge Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 15:29:18 UTC |
| 9a40987 | Nick Papior | 06 January 2017, 15:27:43 UTC | maint: added conda link Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 15:27:43 UTC |
| 32b3833 | Nick Papior | 06 January 2017, 15:22:28 UTC | adding conda-dev build (package name sisl-dev) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 15:22:28 UTC |
| 23e7294 | Nick Papior | 06 January 2017, 15:16:29 UTC | maint: added conda scripts in conda directory Now it seems that the conda build actually works. Need to test it. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 15:16:29 UTC |
| 821e90c | Nick Papior | 06 January 2017, 14:29:45 UTC | maint: removed conda.yaml Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 14:29:45 UTC |
| 8853034 | Nick Papior | 06 January 2017, 11:28:17 UTC | maint: added warning when not doing .H/.S Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 11:28:17 UTC |
| 7f3a171 | Nick Papior | 06 January 2017, 09:22:42 UTC | bug: fixed complex reading of the wannier hr Signed-off-by: Nick Papior <nickpapior@gmail.com> | 06 January 2017, 09:22:42 UTC |
| 12b784c | Nick Papior | 04 January 2017, 19:13:36 UTC | tests: added test of cut with overlap matrix Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 January 2017, 19:13:36 UTC |
| 51a72e0 | Nick Papior | 04 January 2017, 10:58:12 UTC | tests: added more tests Added test of Hamiltonian.cut Added test of DynamicalMatrix.correct_Newton Added many more minor tests. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 January 2017, 10:58:12 UTC |
| c6742a5 | Nick Papior | 04 January 2017, 10:15:12 UTC | codecov: added ignore to codecov Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 January 2017, 10:15:12 UTC |
| a1213dc | Nick Papior | 04 January 2017, 10:12:04 UTC | enh: added benchmarks directory Also added a single benchmark of a graphene flake and an analyzation script. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 04 January 2017, 10:12:04 UTC |
| c6721c3 | Nick Papior | 03 January 2017, 13:37:05 UTC | bug: fixed concat in geometry and grid Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 13:37:05 UTC |
| 334c4d9 | Nick Papior | 03 January 2017, 13:32:10 UTC | enh: further improved efficiency of construct Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 13:32:10 UTC |
| c55cec7 | Nick Papior | 03 January 2017, 11:42:39 UTC | maint: pep8 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 11:42:39 UTC |
| 6d4c733 | Nick Papior | 03 January 2017, 11:38:10 UTC | bug: fixed iterator in geometry Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 11:38:10 UTC |
| 4ff910f | Nick Papior | 03 January 2017, 11:32:06 UTC | enh: further speeded up the construct The ensure_array could be speeded up further and a small enhancement in the initial check of the distances Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 11:32:06 UTC |
| ac7f485 | Nick Papior | 03 January 2017, 10:22:47 UTC | enh: ensured izip across all large zip calls Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 10:22:47 UTC |
| 2ad0cf6 | Nick Papior | 03 January 2017, 10:20:08 UTC | bug: fixed zip usage for python3 Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 10:20:08 UTC |
| 5828ef5 | Nick Papior | 03 January 2017, 10:09:11 UTC | enh: ensured izip usage in possibly large zip commands Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 10:09:11 UTC |
| 613b8f7 | Nick Papior | 03 January 2017, 10:02:16 UTC | enh: speeded up construct considerably There was a performance hit in the ensure_array function All numpy.ndarray are iterables, and this re-created arrays which could be passed as asarray calls. Speeded up the close_sc function a bit by limiting computations Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 10:02:16 UTC |
| df68f90 | Nick Papior | 03 January 2017, 09:14:08 UTC | enh: version now prints full git-hash (for dev version) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 09:14:08 UTC |
| f6094f9 | Nick Papior | 03 January 2017, 09:10:07 UTC | api: updated construct for recieving a function I felt the need to change the API for the construct function. The old construct only worked with atoms with one orbital. Now it works with any number of orbitals because the user should supply the function that sets up the tight-binding parameters. It is much easier to comprehend. Due to the one-orbital picture is much used there is a variant by calling the create_construct function. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 03 January 2017, 09:10:07 UTC |
| 3291059 | Nick Papior | 22 December 2016, 15:17:11 UTC | enh: prepared calculation of currents from tbtnc files Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 December 2016, 15:17:11 UTC |
| 9c18b4b | Nick Papior | 22 December 2016, 15:16:36 UTC | enh: enabled another outSiesta geometry read Recoded out geometry reads from the siesta output files. Now it can be read from outcoor and from the siesta: Atomic coordinates block. Also, it will always correctly interpret the species by reading it from the top input. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 December 2016, 15:16:36 UTC |
| 206c454 | Nick Papior | 20 December 2016, 19:57:56 UTC | enh: enabled extracting all information from electrode data (tbtnc) Instead of supplying an electrode name one may use . to extract all (in order) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 20 December 2016, 19:57:56 UTC |
| 3952069 | Nick Papior | 20 December 2016, 17:23:49 UTC | bug: fixed transmission extraction from tbtncSile The transmission arguments for sdata did not work properly, and the bulk transmission was not implemented. Both things are now fixed Signed-off-by: Nick Papior <nickpapior@gmail.com> | 20 December 2016, 17:23:49 UTC |
| caf3736 | Nick Papior | 20 December 2016, 11:40:11 UTC | bug: fixed possibly memory crash due to SileCDF._variable returning data The SileCDF._variable function returned the full data which should be accessed via the _value function instead. This fixes reads on very large files. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 20 December 2016, 11:40:11 UTC |
| be44a8f | Nick Papior | 13 December 2016, 09:35:58 UTC | enh: added eta print-out to terminal using construct It now print-outs the ETA for the construct function to finish. The print-out overwrites itself on each update. It is controlled by construct(..., eta=True/False) and may later be extended for a callback function. Fixes #20. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 13 December 2016, 09:35:58 UTC |
| 6e4f689 | Nick Papior | 13 December 2016, 09:06:34 UTC | maint: pep8 clarifications Signed-off-by: Nick Papior <nickpapior@gmail.com> | 13 December 2016, 09:06:34 UTC |
| 82a2f1e | Nick Papior | 08 December 2016, 19:54:29 UTC | maint: added NEWS file for release information Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 December 2016, 19:54:29 UTC |
| 8d42035 | Nick Papior | 08 December 2016, 19:53:15 UTC | bug: corrected units of chemical potential and kT in tbtnc Also changed / Ry2eV to * eV2Ry Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 December 2016, 19:53:15 UTC |
| 4e15cf4 | Nick Papior | 08 December 2016, 19:23:32 UTC | bug: fixed return unit of DOS from tbtncSile The DOS return units were in /Ry, now they are correctly returned in /eV Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 December 2016, 19:23:32 UTC |
| dea6f7c | Nick Papior | 08 December 2016, 18:57:39 UTC | enh: enabled extraction of a single energy-point in DOS This enables one to easily extract data from a single energy-point instead of from all atoms and all energy-points. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 08 December 2016, 18:57:39 UTC |
| 23b5e33 | Nick Papior | 07 December 2016, 20:10:17 UTC | enh: fixed out reading of outcoor geometry in case label is correct Signed-off-by: Nick Papior <nickpapior@gmail.com> | 07 December 2016, 20:10:17 UTC |
| 26f0d81 | Nick Papior | 05 December 2016, 12:12:08 UTC | build: enabled preliminary conda build Not tested and requires conda env for uploading. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 05 December 2016, 12:12:08 UTC |
| 03ec0ee | Nick Papior | 27 November 2016, 20:27:33 UTC | enh: enabled sparse matrix creation like scipy Closes #18 for completetion of the sparse matrix method Signed-off-by: Nick Papior <nickpapior@gmail.com> | 27 November 2016, 20:27:33 UTC |
| 0ef2a27 | Nick Papior | 25 November 2016, 09:16:52 UTC | enh: finalized the binary read of the TSHS files Currently we can only read the version == 1 TSHS files 4.1 and later. Thus one can immediately start by manipulating the TSHS files by calculating band-structures etc. in Python (using the Hamiltonian object). I will probably not support the older versions as they require manipulation with the xij arrays. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 25 November 2016, 09:16:52 UTC |
| 73d20c1 | Nick Papior | 24 November 2016, 21:33:07 UTC | enh: added comparison to Quaternion and added some tests Signed-off-by: Nick Papior <nickpapior@gmail.com> | 24 November 2016, 21:33:07 UTC |
| 5b19c89 | Nick Papior | 22 November 2016, 20:48:10 UTC | enh: initial addition of the siesta sources This enables binary reads of the siesta binary files, provided the same compiler has been used. Currently, they are not used anywhere in sisl, but are added to try and figure out how the setup.py should be formed when constructing pip installations. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 23 November 2016, 06:59:20 UTC |
| 88a7851 | Nick Papior | 23 November 2016, 06:59:11 UTC | build: updated MANIFEST.in Signed-off-by: Nick Papior <nickpapior@gmail.com> | 23 November 2016, 06:59:11 UTC |
| 5215ee2 | Nick Papior | 22 November 2016, 13:24:36 UTC | enh: added a prepend command for extending geometries This is handy for appending different geometries if one of them is preferred to retain the supercell object. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 November 2016, 13:24:36 UTC |
| 5bbc729 | Nick Papior | 22 November 2016, 09:57:59 UTC | enh: added delitem for sparse matrices Enabled sparse matrix data deletion (SparseCSR) This makes it relatively efficent to delete elements in a simple manner. Added more tests of the SparseCSR object. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 22 November 2016, 09:57:59 UTC |
| c1f163f | Nick Papior | 21 November 2016, 16:16:23 UTC | tests: added complete tests for SuperCell object Signed-off-by: Nick Papior <nickpapior@gmail.com> | 21 November 2016, 16:16:23 UTC |
| 83dc6d5 | Nick Papior | 21 November 2016, 15:49:50 UTC | enh: finally moved all scripts to an entry_point This closes #17 and now we should add tests This commit moves the sdata script Signed-off-by: Nick Papior <nickpapior@gmail.com> | 21 November 2016, 15:51:10 UTC |
| 79d20af | Nick Papior | 16 November 2016, 20:47:31 UTC | enh: moved sgrid to entry_points Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 November 2016, 20:47:31 UTC |
| 33b1ce5 | Nick Papior | 16 November 2016, 20:12:00 UTC | enh: enabled tests for the sgeom script Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 November 2016, 20:12:00 UTC |
| 08ece55 | Nick Papior | 16 November 2016, 19:14:49 UTC | bug: fixed sgeom call from entry-points It now works, sgeom is existing in the geometry.py file which is suitable due to its functionality on the Geometry. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 November 2016, 19:14:49 UTC |
| bc71b27 | Nick Papior | 16 November 2016, 18:59:15 UTC | enh: trying the entry-points on the sgeom script Signed-off-by: Nick Papior <nickpapior@gmail.com> | 16 November 2016, 18:59:15 UTC |
| 80adbbf | Nick Papior | 15 November 2016, 21:33:18 UTC | enh: pep8 corrections in scripts Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2016, 21:33:18 UTC |
| 8b069af | Nick Papior | 15 November 2016, 21:29:39 UTC | build: updated requirements to include setuptools Thanks to Thomas Frederiksen Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2016, 21:32:09 UTC |
| cdb30ce | Nick Papior | 15 November 2016, 18:50:33 UTC | test: added tests for geometry object Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2016, 18:50:33 UTC |
| 5468ae2 | Nick Papior | 15 November 2016, 08:11:58 UTC | enh: moved the atom attribute to a property (geom) Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2016, 08:11:58 UTC |
| 843b522 | Nick Papior | 15 November 2016, 07:24:06 UTC | bug: fixed ranges in utils, negative energies The ranges in the utility module did not function exactly like I wanted them. We have now fixed them so that one may specify [..][..]|..[..]|.. which makes it much more feasible to use. - Added more tests regarding this Added a pre-step to the arguments of the scripts such that negative numbers that may be cast are automatically prepended a space to ensure they are not interpreted as options. Moved the tbtrans output footer up to the top to make it easier to read. Fixed a bug with the AtomRange casting them to a linear array of orbitals, we should use concatenate instead of casting to array and flattening. Signed-off-by: Nick Papior <nickpapior@gmail.com> | 15 November 2016, 07:24:06 UTC |
| 5803ab8 | Nick Papior | 11 November 2016, 09:41:19 UTC | bug: fixed tbtrans atomic range extraction Signed-off-by: Nick Papior <nickpapior@gmail.com> | 11 November 2016, 09:41:19 UTC |
| ff3ae50 | Nick Papior | 09 November 2016, 18:36:59 UTC | build: removed numpy.distutils dependency Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 November 2016, 18:36:59 UTC |
| 3c89fd6 | Nick Papior | 09 November 2016, 18:28:43 UTC | Reverting internal release Signed-off-by: Nick Papior <nickpapior@gmail.com> | 09 November 2016, 18:28:43 UTC |
