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• a7fa9171eb this is not working main class-solution Daniel Pozsar 2024-11-14 12:55:24 +0100
• 80b4dcdf09 test Daniel Pozsar 2024-11-12 21:59:57 +0100
• e715aa60f9 experimenting with parallelization Daniel Pozsar 2024-11-12 21:51:54 +0100
• 9927641dbf typing and added todo Daniel Pozsar 2024-11-12 21:50:52 +0100
• d37a543480 added slurm job id print Daniel Pozsar 2024-11-12 21:09:53 +0100
• 8dc209be9c added hh, ss symmetry test Daniel Pozsar 2024-11-12 16:15:43 +0100
• fbdd121135 updated todo Daniel Pozsar 2024-11-12 16:15:20 +0100
• bbdd73f970 added slurm job id print Daniel Pozsar 2024-11-12 16:15:06 +0100
• e155ceae71 more todo Daniel Pozsar 2024-11-12 14:02:30 +0100
• 243e01dac8 ran simple test, fdf input works Daniel Pozsar 2024-11-12 13:32:58 +0100
• 8240d7bbd9 turned off regular input for grogu Daniel Pozsar 2024-11-12 12:17:16 +0100
• 8af7757c87 WARNING: this may break things, a bunch of stuff changed Daniel Pozsar 2024-11-12 12:15:41 +0100
• 46f83ff07c found bug, the new orientation of the magnetic entity was used on the pair calculation Daniel Pozsar 2024-11-11 17:36:31 +0100
• 62afefed65 still looking for bug Daniel Pozsar 2024-11-11 16:05:38 +0100
• 11f68b9a43 valami elromlott menet közben!!! Daniel Pozsar 2024-11-11 15:18:08 +0100
• cad1cd96af corrected pickle read in Daniel Pozsar 2024-11-11 12:17:07 +0100
• 32d1f2bb41 restructured import Daniel Pozsar 2024-11-11 11:23:07 +0100
• 03c5de2bb4 cleared out parameters for now Daniel Pozsar 2024-11-11 11:10:00 +0100
• 0fa2b8311b added globals, off-diagonal anysotropy and todo Daniel Pozsar 2024-11-11 11:08:05 +0100
• fd53e98c25 trying module docstrings Daniel Pozsar 2024-11-09 18:44:50 +0100
• d79828b9fd added better input Daniel Pozsar 2024-11-09 18:30:37 +0100
• b4549fe5b2 now we have a working documentation Daniel Pozsar 2024-11-09 14:40:53 +0100
• 38a3be0558 working on documentation Daniel Pozsar 2024-11-09 13:31:32 +0100
• f4b9fb062f created documentation based on sisl Daniel Pozsar 2024-11-09 12:08:31 +0100
• 423ead86f5 almost ready for packaging Daniel Pozsar 2024-11-09 08:28:44 +0100
• b6767c68d1 testing input.fdf and reading input.fdf Daniel Pozsar 2024-11-08 17:57:28 +0100
• 496732dcd5 corrected typos and working on fdf input Daniel Pozsar 2024-11-08 17:35:47 +0100
• 4563c33eb3 updating Daniel Pozsar 2024-11-08 17:13:09 +0100
• e883d151cd proper requirements, tqdm as optional dependency, proper pythonpath and grogu source Daniel Pozsar 2024-11-08 17:00:43 +0100
• 6563280eb7 commenting and documentation Daniel Pozsar 2024-11-08 16:59:54 +0100
• 51fdb95eb9 cleaning up repository and trying packaging Daniel Pozsar 2024-11-08 14:48:08 +0100
• 44292e02a3 deleted old tests and run pre commit hook Daniel Pozsar 2024-11-08 14:40:21 +0100
• a64faa5bb5 added license and header Daniel Pozsar 2024-11-08 14:39:54 +0100
• 05c41be618 updated progress and copied test to grogu Daniel Pozsar 2024-11-08 14:37:35 +0100
• 338715e53c running tests and experimenting Daniel Pozsar 2024-11-08 14:33:07 +0100
• 69f8dc7129 created input fdf format Daniel Pozsar 2024-11-08 14:32:35 +0100
• 6921b24cf0 threadpoolctl is needed for numpy thread management Daniel Pozsar 2024-11-08 14:32:21 +0100
• 7331542a76 added onsite projection, padawan mode, updated printing, sane simulation parameters, reducing number of threads Daniel Pozsar 2024-11-08 14:31:55 +0100
• 950147c7bf added onsite projection slicing Daniel Pozsar 2024-11-08 14:30:14 +0100
• 29b893830a bunch of new "flags" and streamlined printing Daniel Pozsar 2024-11-08 14:30:00 +0100
• d1b235b636 changed symetric anysotropic Daniel Pozsar 2024-11-08 14:29:23 +0100
• 8b05e2db58 restructure code Daniel Pozsar 2024-11-08 12:06:13 +0100
• 0db938aa50 WARNING: ran pre commit hooks on these, this may break stuff... Daniel Pozsar 2024-11-08 11:34:56 +0100
• 49d2be4982 restructuring code Daniel Pozsar 2024-11-08 11:34:19 +0100
• 933a50fddf updated pre commit Daniel Pozsar 2024-11-08 11:33:53 +0100
• 37ccf42d61 ran test with anisotropy, consistency looks good, but there is no grogu data to compare with Daniel Pozsar 2024-11-08 09:03:14 +0100
• 0aaccc4c4b corrected path to utils, added anisotropy and corrected exchange field calculation Daniel Pozsar 2024-11-08 08:55:00 +0100
• 1e8cea8729 moved useful to utils, commented a lot and added anisotropy calculation Daniel Pozsar 2024-11-08 08:54:16 +0100
• 4b3a6de669 small difference in isotropic, could be a convergence thing, but otherwise it speaks for itself :) Daniel Pozsar 2024-11-07 20:41:58 +0100
• 2aaaf3d59d THIS WORKS!!! Daniel Pozsar 2024-11-07 20:37:10 +0100
• d3374b054c this was auto generated by claude.ai as a presentation Daniel Pozsar 2024-11-07 20:36:46 +0100
• 3e1ea8366a there was a 1/2 missing from XCF, now it looks really really good :) Daniel Pozsar 2024-11-07 15:58:48 +0100
• 3c371c113d corrected typo Daniel Pozsar 2024-11-07 15:57:59 +0100
• df811a9b6c test run Daniel Pozsar 2024-11-07 15:57:50 +0100
• 0f4d249dbd added test run for Fermi energy shift Daniel Pozsar 2024-11-07 11:22:16 +0100
• 93dfa2e2ad updated results and added charge conservation task Daniel Pozsar 2024-11-07 10:51:20 +0100
• 61dff0c762 test outputs Daniel Pozsar 2024-11-07 10:40:53 +0100
• 211e3be6bd mathsow matrix comparison and test runs Daniel Pozsar 2024-11-07 10:40:42 +0100
• 6fee54f86c added Greens function test result (passed) Daniel Pozsar 2024-11-07 10:23:30 +0100
• 7addb1693d running tests Daniel Pozsar 2024-11-07 10:23:10 +0100
• 0b8b0065d0 corrected mistake in greens function phase, ran test on symmetric pairs and it works Daniel Pozsar 2024-11-06 16:27:53 +0100
• b3b3f86512 added distance Daniel Pozsar 2024-11-06 16:26:39 +0100
• 3678284659 WARNING: a bunch of things, removed thread numbers Daniel Pozsar 2024-11-06 13:53:58 +0100
• 89396fb35e return J for debugging Daniel Pozsar 2024-11-06 13:52:52 +0100
• 4d47b19575 ran test on grogu type of exchange calculation, but it did not work Daniel Pozsar 2024-11-05 19:29:59 +0100
• 2788ecc2e6 added article Daniel Pozsar 2024-11-05 19:29:25 +0100
• 83ca35ef52 calculate_exchange_tensor based on grogu Daniel Pozsar 2024-11-05 19:27:19 +0100
• 22b0be4e8c ran large k point set along x Daniel Pozsar 2024-11-04 21:42:07 +0100
• 1ea4bfd7ab just running tests Daniel Pozsar 2024-11-04 15:38:11 +0100
• 6b008d0e90 just running tests Daniel Pozsar 2024-11-04 15:37:59 +0100
• 5f8d319578 added better output, runtime tracking Daniel Pozsar 2024-11-04 13:22:50 +0100
• 3d66e82ffb adding data Daniel Pozsar 2024-11-04 12:54:38 +0100
• b599a13f59 added output file and saving output to pickled dict Daniel Pozsar 2024-11-04 12:54:28 +0100
• 25d60e5b6e remove corrupted data Daniel Pozsar 2024-11-04 12:17:40 +0100
• d4cd2121d7 remove corrupted data Daniel Pozsar 2024-11-04 12:17:17 +0100
• 9abf7155c2 adding data Daniel Pozsar 2024-11-04 12:15:12 +0100
• 0fc5e6765d wont use this until I have a working version Daniel Pozsar 2024-11-04 12:08:11 +0100
• 8246a6a1ab updated standard output and return array Daniel Pozsar 2024-11-04 12:07:11 +0100
• 545848b298 added data, but probably it still produces the error Daniel Pozsar 2024-11-03 18:21:08 +0100
• 3b27a1083c READ HAMILTONIAN PROBLEM SOLVED: it works if the data is not copied to the workspace, so probably there is some unwanted formatting (removed corrupted data) Daniel Pozsar 2024-11-03 18:09:20 +0100
• 2a10289fad added data Daniel Pozsar 2024-11-03 18:04:03 +0100
• faac07d1f2 it is needed to use python 3.9.6, removed a bunch of formatting from pre-commit Daniel Pozsar 2024-11-03 18:01:46 +0100
• 8677786da5 excluding data folder from formatting Daniel Pozsar 2024-11-03 17:54:32 +0100
• 9f72b6b7eb removed corrupted data Daniel Pozsar 2024-11-03 17:46:41 +0100
• 44f639afcc enforced netcdf version to load older hsx format and numpy 1 for sisl compatibility Daniel Pozsar 2024-11-03 17:30:27 +0100
• 8a6b8e29c3 moved all dependencies to dependencies.txt and enforced python 3.9 Daniel Pozsar 2024-11-03 17:28:57 +0100
• 8b2afbb555 could not read hamiltonian, tested for a bunch of sisl versions Daniel Pozsar 2024-11-01 10:55:54 +0100
• cf0d57d93d updated todo Daniel Pozsar 2024-10-31 16:32:53 +0100
• fe4818c19a moved to different location Daniel Pozsar 2024-10-31 16:32:40 +0100
• f4d1b01a80 sisl cannot read hamiltonian, so Im experimenting with versions Daniel Pozsar 2024-10-31 16:25:45 +0100
• 2fcd2dca2a added black[jupyter] Daniel Pozsar 2024-10-31 16:09:53 +0100
• 392460253b added vscode workspace Daniel Pozsar 2024-10-31 16:01:28 +0100
• f45b5950e1 updated to do with test results (I want to repeat the other tests that I did with the new output) Daniel Pozsar 2024-10-31 15:46:30 +0100
• 9769e76c5d output of run with multiple pairs and single pair to check if there is mixing of pairs in the code somehow --> the output of a single pair is the same, when there are multiple pairs Daniel Pozsar 2024-10-31 15:40:35 +0100
• cdec373d0e added TODO dictionary output and rewrite output printing with that information Daniel Pozsar 2024-10-31 15:05:11 +0100
• f29b930df1 ran local tests with CrBr Daniel Pozsar 2024-10-31 14:53:28 +0100
• bd3ec608c4 enclosed in main function and correcte d useful import Daniel Pozsar 2024-10-31 14:50:19 +0100
• 4b091373d9 comparing results with grogu on Jij_for_Marci_6p45ang/CrBr.fdf Daniel Pozsar 2024-10-31 14:49:09 +0100
• ac6865fd11 Had to disable check-added-large-files pre-commit hook for siesta data and now I turn it back on Daniel Pozsar 2024-10-30 15:23:52 +0100
• 16775e7d24 added Jij_for_Marci_6p45ang for testing Daniel Pozsar 2024-10-30 15:23:07 +0100