https://github.com/zerothi/sisl

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Revision Author Date Message Commit Date
fb49433 added changelog to docs Signed-off-by: Nick Papior <nickpapior@gmail.com> 04 October 2023, 07:45:48 UTC
da09267 fixed code-blocks in blender docs Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 October 2023, 19:38:37 UTC
f687aae wrong .. Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 October 2023, 19:23:34 UTC
3b38137 trying to fix rtfd Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 October 2023, 19:13:21 UTC
aa1de5c fixed doc stuff Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 October 2023, 13:29:22 UTC
82dd132 added tools to read the docs Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 October 2023, 12:07:15 UTC
1afa916 trying again for rtfd Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 October 2023, 11:05:24 UTC
b1c63c3 fixed rtfd builds Signed-off-by: Nick Papior <nickpapior@gmail.com> 03 October 2023, 10:59:47 UTC
0141158 Merge pull request #624 from pfebrer/viz_data_sources bug: origin not properly preserved during grid plotting 02 October 2023, 12:52:56 UTC
0cc4f08 bug: origin not properly preserved during grid plotting 02 October 2023, 12:18:36 UTC
deb5f1b Merge pull request #623 from pfebrer/viz_data_sources bug: introduction of meta attribute broke heatmaps 02 October 2023, 11:08:32 UTC
4f40f21 bug: introduction of meta attribute broke heatmaps 02 October 2023, 10:31:54 UTC
d3f854f added more to gitignore Signed-off-by: Nick Papior <nickpapior@gmail.com> 02 October 2023, 08:03:43 UTC
bed7c8f bumped to 0.14.2 Signed-off-by: Nick Papior <nickpapior@gmail.com> 02 October 2023, 06:59:31 UTC
be3b3cf added xarray to fixed dependency Signed-off-by: Nick Papior <nickpapior@gmail.com> 02 October 2023, 06:54:15 UTC
16a7a40 removed binary file Signed-off-by: Nick Papior <nickpapior@gmail.com> 02 October 2023, 06:31:30 UTC
31f5dfd Merge pull request #621 from pfebrer/viz_data_sources Cleaning tutorial notebooks. 30 September 2023, 19:21:53 UTC
f124a59 maint: used sisl.viz for PDOS and fatbands in tutorial 30 September 2023, 18:10:43 UTC
0fbd6b7 enh: added normalize function 30 September 2023, 16:57:39 UTC
629e0c4 Merge pull request #620 from pfebrer/viz_data_sources bug: register data classes as plotables 30 September 2023, 10:20:15 UTC
89908fb bug: register data classes as plotables 30 September 2023, 09:45:39 UTC
a20125c Merge pull request #619 from pfebrer/viz_data_sources Some fixes in `sisl.viz` 30 September 2023, 05:21:02 UTC
898e76c maint: single sanitize_group function in orbital reduce 29 September 2023, 22:47:36 UTC
6d132c2 enh: added plot index by default to merged plots in plotly 29 September 2023, 22:42:34 UTC
b1d27b5 bug: fix for spin polarized selections 29 September 2023, 22:42:34 UTC
623eec8 added 3.12, and removed not needed stuff from pypi page Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 September 2023, 20:53:06 UTC
8fe6164 fixed minor details on the workflows Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 September 2023, 20:48:52 UTC
b45ef98 fixed ubuntu runner Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 September 2023, 20:19:37 UTC
175b9f1 prepared for 0.14.0 Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 September 2023, 20:09:36 UTC
14a475e Merge pull request #476 from pfebrer/viz_data_sources Refactoring the viz module to a more modular design. 28 September 2023, 19:31:37 UTC
95057b4 fixed nested generated ignores Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 September 2023, 19:13:12 UTC
bc1ea37 enh: Refactoring the viz module to a more modular design Everything is now based on functions that adhere to functional programming. We combine these functions to create workflows and then use the sisl.nodes framework to provide the update functionality. Plotting backends are now implemented each on a single `Figure` class that implements generic drawing methods, as well as subplots, animations... functionality. 28 September 2023, 14:03:52 UTC
51736b4 fixed Callable typing Signed-off-by: Nick Papior <nickpapior@gmail.com> 28 September 2023, 10:24:44 UTC
2cc7965 updated reqs for docs Signed-off-by: Nick Papior <nickpapior@gmail.com> 27 September 2023, 09:23:09 UTC
1ead994 removed print from tests Signed-off-by: Nick Papior <nickpapior@gmail.com> 27 September 2023, 09:06:08 UTC
cea8b10 added doc for env-vars, fixed units, added siesta-codata2018 - Documentation of sisl environment variables. - Added typing to sisl._environ - Fixed errors in UnitParser It should now also be much faster since the routines has been cleaned for superfluous code. - now the conversion is only getting the exact value of the requested value. This allows one to compare between different versions (previously it always converted to the default unit, which can create corner cases when comparing units between different conventions). - fixed requesting a single unit (just get the default SI value) - added test for single unit getting Signed-off-by: Nick Papior <nickpapior@gmail.com> 27 September 2023, 08:41:40 UTC
b02a69f updating nodes and viz docs Now using recursive Signed-off-by: Nick Papior <nickpapior@gmail.com> 26 September 2023, 11:04:24 UTC
41c79e6 Merge pull request #616 from zerothi/dependabot/github_actions/pypa/cibuildwheel-2.16 Bump pypa/cibuildwheel from 2.15 to 2.16 25 September 2023, 18:23:42 UTC
988b865 Merge pull request #617 from zerothi/dependabot/github_actions/pypa/gh-action-pypi-publish-1.8.10 Bump pypa/gh-action-pypi-publish from 1.6.4 to 1.8.10 25 September 2023, 18:23:20 UTC
8d9c331 Bump pypa/cibuildwheel from 2.15 to 2.16 Bumps [pypa/cibuildwheel](https://github.com/pypa/cibuildwheel) from 2.15 to 2.16. - [Release notes](https://github.com/pypa/cibuildwheel/releases) - [Changelog](https://github.com/pypa/cibuildwheel/blob/main/docs/changelog.md) - [Commits](https://github.com/pypa/cibuildwheel/compare/v2.15...v2.16) --- updated-dependencies: - dependency-name: pypa/cibuildwheel dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <support@github.com> 25 September 2023, 18:22:59 UTC
6d94c8f Bump pypa/gh-action-pypi-publish from 1.6.4 to 1.8.10 Bumps [pypa/gh-action-pypi-publish](https://github.com/pypa/gh-action-pypi-publish) from 1.6.4 to 1.8.10. - [Release notes](https://github.com/pypa/gh-action-pypi-publish/releases) - [Commits](https://github.com/pypa/gh-action-pypi-publish/compare/v1.6.4...v1.8.10) --- updated-dependencies: - dependency-name: pypa/gh-action-pypi-publish dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <support@github.com> 25 September 2023, 18:22:38 UTC
ef24018 removed dependabot checks Signed-off-by: Nick Papior <nickpapior@gmail.com> 25 September 2023, 18:21:53 UTC
e674dfb Fixing wheel builds for easier tests Have played a lot with Mac and Windows, still with no avail. Signed-off-by: Nick Papior <nickpapior@gmail.com> 25 September 2023, 18:16:39 UTC
dea8f6b allowed name in BandStructure, deprecated it in favor of names Signed-off-by: Nick Papior <nickpapior@gmail.com> 25 September 2023, 09:16:41 UTC
dd7cb6f trying to fix doc builds Signed-off-by: Nick Papior <nickpapior@gmail.com> 25 September 2023, 09:04:04 UTC
f845e95 added --remove to sgeom Signed-off-by: Nick Papior <nickpapior@gmail.com> 21 September 2023, 07:27:40 UTC
cdcf106 adding cmake arguments Signed-off-by: Nick Papior <nickpapior@gmail.com> 19 September 2023, 11:58:14 UTC
a161fb5 echo trying Signed-off-by: Nick Papior <nickpapior@gmail.com> 19 September 2023, 11:45:43 UTC
65682f9 changed to single quote Signed-off-by: Nick Papior <nickpapior@gmail.com> 19 September 2023, 11:37:26 UTC
edda797 trying to fix flags again Signed-off-by: Nick Papior <nickpapior@gmail.com> 19 September 2023, 11:33:29 UTC
c3bd217 trying again, with explicit fc declarations Signed-off-by: Nick Papior <nickpapior@gmail.com> 19 September 2023, 10:53:37 UTC
223fa62 removed 2014 from linux Signed-off-by: Nick Papior <nickpapior@gmail.com> 19 September 2023, 06:08:21 UTC
1bd4a37 removed windows, and arm64 (only universal2) Signed-off-by: Nick Papior <nickpapior@gmail.com> 19 September 2023, 05:21:09 UTC
68055a1 fixed job reference Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 20:16:35 UTC
1323960 unified wheel building Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 20:15:45 UTC
2ce228c Revert "made wheel tests be faster" This reverts commit 8a2ca6696469d3acf85bd914a93d4fd19e6cdd22. Only for the electron.py case. 18 September 2023, 20:13:56 UTC
a86e92e fixed build-wheel Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 20:11:13 UTC
6a1515e fixed windows amd64 Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 19:42:09 UTC
fe6f6ec more options for ci Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 19:40:51 UTC
cfcf317 yet another try Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 19:25:59 UTC
8a2ca66 made wheel tests be faster Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 19:08:13 UTC
c28e962 trying again with the wheels Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 13:49:17 UTC
ed465d2 Merge pull request #614 from zerothi/dependabot/github_actions/pypa/gh-action-pypi-publish-1.8.10 Bump pypa/gh-action-pypi-publish from 1.6.4 to 1.8.10 18 September 2023, 13:45:38 UTC
e502e86 Merge pull request #613 from zerothi/dependabot/github_actions/JamesIves/github-pages-deploy-action-4.4.3 Bump JamesIves/github-pages-deploy-action from 4.4.1 to 4.4.3 18 September 2023, 13:45:26 UTC
c9d7ea1 Merge pull request #615 from zerothi/dependabot/github_actions/actions/checkout-4 Bump actions/checkout from 3 to 4 18 September 2023, 13:44:48 UTC
270d751 Bump actions/checkout from 3 to 4 Bumps [actions/checkout](https://github.com/actions/checkout) from 3 to 4. - [Release notes](https://github.com/actions/checkout/releases) - [Changelog](https://github.com/actions/checkout/blob/main/CHANGELOG.md) - [Commits](https://github.com/actions/checkout/compare/v3...v4) --- updated-dependencies: - dependency-name: actions/checkout dependency-type: direct:production update-type: version-update:semver-major ... Signed-off-by: dependabot[bot] <support@github.com> 18 September 2023, 13:43:45 UTC
b08c1fb Bump pypa/gh-action-pypi-publish from 1.6.4 to 1.8.10 Bumps [pypa/gh-action-pypi-publish](https://github.com/pypa/gh-action-pypi-publish) from 1.6.4 to 1.8.10. - [Release notes](https://github.com/pypa/gh-action-pypi-publish/releases) - [Commits](https://github.com/pypa/gh-action-pypi-publish/compare/v1.6.4...v1.8.10) --- updated-dependencies: - dependency-name: pypa/gh-action-pypi-publish dependency-type: direct:production update-type: version-update:semver-minor ... Signed-off-by: dependabot[bot] <support@github.com> 18 September 2023, 13:43:42 UTC
523003c Bump JamesIves/github-pages-deploy-action from 4.4.1 to 4.4.3 Bumps [JamesIves/github-pages-deploy-action](https://github.com/jamesives/github-pages-deploy-action) from 4.4.1 to 4.4.3. - [Release notes](https://github.com/jamesives/github-pages-deploy-action/releases) - [Commits](https://github.com/jamesives/github-pages-deploy-action/compare/v4.4.1...v4.4.3) --- updated-dependencies: - dependency-name: JamesIves/github-pages-deploy-action dependency-type: direct:production update-type: version-update:semver-patch ... Signed-off-by: dependabot[bot] <support@github.com> 18 September 2023, 13:43:39 UTC
27809f7 testing new things Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 13:43:15 UTC
a3d79f0 another go Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 13:14:11 UTC
7321456 fixed wheel Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 13:11:23 UTC
905fa34 trying a new wheel Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 13:09:52 UTC
2d65fc3 added pinv and pinvh to the linalg lib Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 12:55:19 UTC
0e7ad14 updated wheels for macos, trying Signed-off-by: Nick Papior <nickpapior@gmail.com> 18 September 2023, 12:55:00 UTC
a912196 fixed cases where the arguments to BandStructure were wrong Now an error is raised Signed-off-by: Nick Papior <nickpapior@gmail.com> 14 September 2023, 08:58:23 UTC
99dc6c3 added now wheel for a different binutils Signed-off-by: Nick Papior <nickpapior@gmail.com> 12 September 2023, 07:51:01 UTC
21978de fixed order negation test Signed-off-by: Nick Papior <nickpapior@gmail.com> 12 September 2023, 07:42:20 UTC
addf8f1 added a new publication using sisl Signed-off-by: Nick Papior <nickpapior@gmail.com> 12 September 2023, 07:34:44 UTC
1f705f5 fixed wrong mulliken calculation for polarized calculations, #611 This happened because we were forgetting to do a copy of the element matrix. This resulted in creating a view, but calculating on the same array leaving the exact calculation wrong. Essentially the old Mulliken was non-sense M[0] was M[0] + M[0] - M[1] Signed-off-by: Nick Papior <nickpapior@gmail.com> 12 September 2023, 07:32:59 UTC
6935c06 enabled negating order arguments for fdf sile Now doing read_geometry(order='^fdf') will use the default arguments, but remove fdf from the default list (if present). This will allow one to omit specific siles, but retain compatibility with future additions of siles. Signed-off-by: Nick Papior <nickpapior@gmail.com> 12 September 2023, 07:20:44 UTC
e75613f removed branch of reading that should not be needed (hsx) Signed-off-by: Nick Papior <nickpapior@gmail.com> 06 September 2023, 07:09:07 UTC
5eae9dd amended units to effective_mass Signed-off-by: Nick Papior <nickpapior@gmail.com> 30 August 2023, 11:37:17 UTC
d7a2ca1 bumped rc candidate Signed-off-by: Nick Papior <nickpapior@gmail.com> 11 August 2023, 08:06:54 UTC
fe0bdf4 fixed index checks for cylinders Signed-off-by: Nick Papior <nickpapior@gmail.com> 11 August 2023, 08:06:09 UTC
5b4c872 fixes for arm removal (workflow) Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 09:19:08 UTC
243e362 bumped to new rc Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 09:00:35 UTC
964fc10 removing arm (for now) Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 09:00:06 UTC
8635a3b added flags to mac Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 08:38:48 UTC
9cb9593 fixed needs in upload target Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 08:21:03 UTC
22a25c3 bumped build matrix again Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 08:19:43 UTC
5d6f661 trying again Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 07:29:49 UTC
4539a5c new wheel matrix Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 07:27:57 UTC
e960882 testing again Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 07:25:09 UTC
ed4ffae trying to make an rc release This is mainly for testing, but could be useful as it should be uploaded to pypi Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 07:15:12 UTC
86afb76 fixed erroneous matrix Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 07:14:37 UTC
def4ce4 trying to make an rc release This is mainly for testing, but could be useful as it should be uploaded to pypi Signed-off-by: Nick Papior <nickpapior@gmail.com> 10 August 2023, 07:12:03 UTC
e868903 simplified the matrix structure in wheels.yaml This is a maintenance workflow update. Signed-off-by: Nick Papior <nickpapior@gmail.com> 09 August 2023, 19:55:11 UTC
7da586a Added a new shape, EllipticalCylinder This shape is a simple cylinder with elliptical base. It can be oriented in any direction. Currently there is no simple CircularCylinder which might be a handy one, this could be added later. Signed-off-by: Nick Papior <nickpapior@gmail.com> 08 August 2023, 20:09:58 UTC
ad88dc3 removed 37 references in pyproject.toml Signed-off-by: Nick Papior <nickpapior@gmail.com> 08 August 2023, 10:39:59 UTC
1205771 fixed #604 and #605 It was a result of a leftover check since close_sc did not return isc, and hence the check. It should now work. Signed-off-by: Nick Papior <nickpapior@gmail.com> 05 August 2023, 19:17:33 UTC
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