 Daniel Pozsar
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b4549fe5b2
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now we have a working documentation
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5 months ago |
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Daniel Pozsar
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38a3be0558
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working on documentation
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5 months ago |
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Daniel Pozsar
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f4b9fb062f
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created documentation based on sisl
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5 months ago |
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Daniel Pozsar
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423ead86f5
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almost ready for packaging
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5 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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5 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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5 months ago |
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Daniel Pozsar
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4563c33eb3
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updating
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5 months ago |
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Daniel Pozsar
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e883d151cd
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proper requirements, tqdm as optional dependency, proper pythonpath and grogu source
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5 months ago |
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Daniel Pozsar
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6563280eb7
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commenting and documentation
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5 months ago |
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Daniel Pozsar
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51fdb95eb9
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cleaning up repository and trying packaging
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5 months ago |
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Daniel Pozsar
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44292e02a3
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deleted old tests and run pre commit hook
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5 months ago |
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Daniel Pozsar
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a64faa5bb5
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added license and header
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5 months ago |
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Daniel Pozsar
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05c41be618
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updated progress and copied test to grogu
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5 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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5 months ago |
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Daniel Pozsar
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69f8dc7129
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created input fdf format
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5 months ago |
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Daniel Pozsar
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6921b24cf0
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threadpoolctl is needed for numpy thread management
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5 months ago |
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Daniel Pozsar
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7331542a76
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added onsite projection, padawan mode, updated printing, sane simulation parameters, reducing number of threads
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5 months ago |
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Daniel Pozsar
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950147c7bf
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added onsite projection slicing
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5 months ago |
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Daniel Pozsar
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29b893830a
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bunch of new "flags" and streamlined printing
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5 months ago |
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Daniel Pozsar
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d1b235b636
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changed symetric anysotropic
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5 months ago |
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Daniel Pozsar
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8b05e2db58
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restructure code
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5 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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5 months ago |
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Daniel Pozsar
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49d2be4982
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restructuring code
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5 months ago |
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Daniel Pozsar
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933a50fddf
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updated pre commit
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5 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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5 months ago |
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Daniel Pozsar
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0aaccc4c4b
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corrected path to utils, added anisotropy and corrected exchange field calculation
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5 months ago |
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Daniel Pozsar
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1e8cea8729
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moved useful to utils, commented a lot and added anisotropy calculation
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5 months ago |
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Daniel Pozsar
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4b3a6de669
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small difference in isotropic, could be a convergence thing, but otherwise it speaks for itself :)
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5 months ago |
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Daniel Pozsar
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2aaaf3d59d
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THIS WORKS!!!
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5 months ago |
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Daniel Pozsar
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d3374b054c
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this was auto generated by claude.ai as a presentation
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5 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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5 months ago |
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Daniel Pozsar
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3c371c113d
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corrected typo
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5 months ago |
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Daniel Pozsar
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df811a9b6c
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test run
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5 months ago |
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Daniel Pozsar
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0f4d249dbd
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added test run for Fermi energy shift
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5 months ago |
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Daniel Pozsar
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93dfa2e2ad
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updated results and added charge conservation task
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5 months ago |
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Daniel Pozsar
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61dff0c762
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test outputs
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5 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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5 months ago |
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Daniel Pozsar
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6fee54f86c
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added Greens function test result (passed)
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5 months ago |
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Daniel Pozsar
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7addb1693d
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running tests
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5 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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5 months ago |
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Daniel Pozsar
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b3b3f86512
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added distance
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5 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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5 months ago |
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Daniel Pozsar
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89396fb35e
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return J for debugging
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5 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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5 months ago |
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Daniel Pozsar
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2788ecc2e6
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added article
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5 months ago |
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Daniel Pozsar
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83ca35ef52
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calculate_exchange_tensor based on grogu
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5 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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5 months ago |
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Daniel Pozsar
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1ea4bfd7ab
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just running tests
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5 months ago |
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Daniel Pozsar
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6b008d0e90
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just running tests
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5 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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5 months ago |
