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support Dirac GOS #72
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89b3e81
support Dirac GOS
zezhong-zhang e765f2b
remove test as the database has more elements than the dict
zezhong-zhang 7c4d4b9
fix rst format
zezhong-zhang 8f17731
use the registry in GoshGOS to support Dirac GOS
zezhong-zhang bfd8890
fix name error
zezhong-zhang 9f5694e
apply ruff format
zezhong-zhang e48c06b
minor changes on the GOS _name and doc
zezhong-zhang 9386834
apply ruff format
zezhong-zhang b7c4bff
add test for dirac gos
zezhong-zhang b9db10a
apply ruff format
zezhong-zhang adb65ac
add gos_file_path when append subshells
zezhong-zhang b58cd02
add dirac gos in test_eels_cl_edge
zezhong-zhang 79f2ceb
remove the self.GOS reset as not necessary
zezhong-zhang 155ea20
update the doi to the compact dirac gos
zezhong-zhang 118aa78
add changelog
zezhong-zhang c13bfa8
update link in the doc and add example
zezhong-zhang 4ad8634
remove extra title in the changelog
zezhong-zhang 47a7e7c
Update upcoming_changes/72.new.rst
zezhong-zhang 720075a
Update CHANGES.rst
zezhong-zhang dc71ae1
Update exspy/components/eels_cl_edge.py
zezhong-zhang fe6a99b
import warnings
zezhong-zhang 971ef5b
test gosh redirect
zezhong-zhang 5ce710b
Update exspy/tests/models/test_eelsmodel.py
zezhong-zhang 3263d6e
Update exspy/misc/eels/gosh_gos.py
zezhong-zhang ff943f7
add missing import
zezhong-zhang 7b84b5d
remove GOS.lower() as Hartree-Slater has upper case
zezhong-zhang c46b5d3
update gosh tests
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Original file line number | Diff line number | Diff line change |
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Support for `Dirac GOS <https://zenodo.org/records/12800856>`_ in the gosh format for EELS quantification, which includes the relativistic effects (e.g. spin-orbit coupling) based on Dirac equation. |
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A side note as this is outside of the scope of this PR: I find it confusing to have both
GOS
andgos_file_path
. I am wondering if these should be merged together to makeGOS
accept one of the supported string ("dft", "dirac", etc.) or a path (which could a str or
pathlib.Path`) in which case, it will try to read the file assuming this is gosh file?There was a problem hiding this comment.
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Agree, this makes sense to me.