 Daniel Pozsar
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a7fa9171eb
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this is not working
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2 months ago |
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Daniel Pozsar
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80b4dcdf09
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test
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2 months ago |
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Daniel Pozsar
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e715aa60f9
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experimenting with parallelization
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2 months ago |
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Daniel Pozsar
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243e01dac8
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ran simple test, fdf input works
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2 months ago |
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Daniel Pozsar
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8af7757c87
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WARNING: this may break things, a bunch of stuff changed
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2 months ago |
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Daniel Pozsar
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11f68b9a43
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valami elromlott menet közben!!!
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2 months ago |
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Daniel Pozsar
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d79828b9fd
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added better input
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2 months ago |
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Daniel Pozsar
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b6767c68d1
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testing input.fdf and reading input.fdf
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2 months ago |
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Daniel Pozsar
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496732dcd5
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corrected typos and working on fdf input
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2 months ago |
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Daniel Pozsar
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4563c33eb3
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updating
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2 months ago |
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Daniel Pozsar
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338715e53c
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running tests and experimenting
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2 months ago |
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Daniel Pozsar
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8b05e2db58
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restructure code
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2 months ago |
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Daniel Pozsar
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0db938aa50
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WARNING: ran pre commit hooks on these, this may break stuff...
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2 months ago |
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Daniel Pozsar
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37ccf42d61
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ran test with anisotropy, consistency looks good, but there is no grogu data to compare with
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2 months ago |
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Daniel Pozsar
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2aaaf3d59d
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THIS WORKS!!!
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2 months ago |
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Daniel Pozsar
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3e1ea8366a
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there was a 1/2 missing from XCF, now it looks really really good :)
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2 months ago |
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Daniel Pozsar
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211e3be6bd
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mathsow matrix comparison and test runs
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2 months ago |
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Daniel Pozsar
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0b8b0065d0
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corrected mistake in greens function phase, ran test on symmetric pairs and it works
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2 months ago |
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Daniel Pozsar
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3678284659
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WARNING: a bunch of things, removed thread numbers
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2 months ago |
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Daniel Pozsar
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4d47b19575
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ran test on grogu type of exchange calculation, but it did not work
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2 months ago |
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Daniel Pozsar
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22b0be4e8c
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ran large k point set along x
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3 months ago |
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Daniel Pozsar
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1ea4bfd7ab
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just running tests
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3 months ago |
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Daniel Pozsar
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6b008d0e90
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just running tests
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3 months ago |
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Daniel Pozsar
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5f8d319578
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added better output, runtime tracking
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3 months ago |
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Daniel Pozsar
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b599a13f59
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added output file and saving output to pickled dict
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3 months ago |
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Daniel Pozsar
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8246a6a1ab
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updated standard output and return array
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3 months ago |
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Daniel Pozsar
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3b27a1083c
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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)
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3 months ago |
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Daniel Pozsar
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2a10289fad
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added data
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3 months ago |
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Daniel Pozsar
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8b2afbb555
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could not read hamiltonian, tested for a bunch of sisl versions
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3 months ago |
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Daniel Pozsar
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9769e76c5d
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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
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3 months ago |
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Daniel Pozsar
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f29b930df1
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ran local tests with CrBr
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3 months ago |
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Daniel Pozsar
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71eb8cfd70
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added original pairs and magnetic entites for testing
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3 months ago |
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Daniel Pozsar
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a0f1e9ece6
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added black:jupyter to pre-commit, made the output nicer so it is easier to debug code, experimented with no results... :'(
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3 months ago |
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Daniel Pozsar
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c5ef8787bd
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changed the order of magnetic entities
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3 months ago |
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Daniel Pozsar
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4c84a4830c
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changed orbital of [3]Fe(2) to [3]Fe(1)
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3 months ago |
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Daniel Pozsar
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b42c387140
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changed the order of magnetic entities
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3 months ago |
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Daniel Pozsar
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5a0f62bce2
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corrected DM and simmetric exchange in printing
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3 months ago |
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Daniel Pozsar
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2719881ea6
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changed the second reference directions vw
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3 months ago |
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Daniel Pozsar
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445cb69fdb
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ran interactions between all three Fe in the first neighbouring cells
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3 months ago |
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Daniel Pozsar
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1606faa6f5
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ran Greens function distance test
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3 months ago |
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Daniel Pozsar
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a0cdecc306
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corrected Vij Vji storage
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3 months ago |
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Daniel Pozsar
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72b9f8d7b7
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added requirements for sisl.viz
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3 months ago |
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Daniel Pozsar
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cd6e293d23
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a bunch of things and proper documentation and build
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3 months ago |
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Daniel Pozsar
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18d42b11c8
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working build on python 3.9.6
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3 months ago |
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Daniel Pozsar
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38e258bb5b
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updated paths to test data
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3 months ago |
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Daniel Pozsar
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c7485c949e
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javítva a build process
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3 months ago |
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Daniel Pozsar
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e742c4fd18
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something is still wrong with the isotropic exchange
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3 months ago |
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Daniel Pozsar
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7631cd38b6
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almost working
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3 months ago |
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Daniel Pozsar
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b11ab970d6
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changed dependencies, added tests
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3 months ago |
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Daniel Pozsar
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b4257ae2d8
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added test.ipynb
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3 months ago |
