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feat: Add functions for getting information from Structure #187

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Merged
sbillinge merged 21 commits into from
Apr 4, 2026
Merged

feat: Add functions for getting information from Structure #187

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b252ea3
get_chemical_symbols function and test
cadenmyers13 Mar 23, 2026
f339f4e
get_fractional_coordinates code and test
cadenmyers13 Mar 23, 2026
37f6426
get_cartesian_coordinates function and test
cadenmyers13 Mar 23, 2026
48c115e
get_isotropic_displacement_parameters tests and func
cadenmyers13 Mar 23, 2026
1f51263
get_occupancies test and func
cadenmyers13 Mar 23, 2026
bd4a6c0
add get_lattice_vectors, get_lattice_vector_angles and their respecti…
cadenmyers13 Mar 24, 2026
67d978a
news
cadenmyers13 Mar 24, 2026
bb207e0
make ase converter take str or list of strs
cadenmyers13 Mar 24, 2026
7199c46
update cartesian coordinate getter so it doesnt round
cadenmyers13 Mar 24, 2026
8fa8327
add ase to conda.txt and pip.txt
cadenmyers13 Mar 24, 2026
beec69c
add option to return ADPs as an array or dictionary
cadenmyers13 Mar 24, 2026
cfae583
fix minor bug in typeerror test
cadenmyers13 Mar 25, 2026
8354820
Merge branch 'main' of github.com:diffpy/diffpy.structure into ase-ad…
cadenmyers13 Apr 2, 2026
f7f5466
rm ase adapter tests
cadenmyers13 Apr 2, 2026
c24fd70
rm ase adapter function
cadenmyers13 Apr 2, 2026
30872d9
update news
cadenmyers13 Apr 2, 2026
a018a30
rm ase from requirements
cadenmyers13 Apr 2, 2026
0e5cc9d
remove ase fixtures
cadenmyers13 Apr 2, 2026
6259c38
rm np.float64 requirement from test
cadenmyers13 Apr 3, 2026
47b440d
add input,expected to tests for adp getters
cadenmyers13 Apr 3, 2026
65d2729
precommit edits
cadenmyers13 Apr 3, 2026
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rm ase from requirements
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@cadenmyers13
cadenmyers13 committed Apr 2, 2026
commit a018a30f2be37653f692b810a7dd943fde2deb3b
1 change: 0 additions & 1 deletion requirements/conda.txt
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@@ -1,4 +1,3 @@
numpy
pycifrw
diffpy.utils
ase
1 change: 0 additions & 1 deletion requirements/pip.txt
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Original file line number Diff line number Diff line change
@@ -1,4 +1,3 @@
numpy
pycifrw
diffpy.utils
ase
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