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Remove restriction on NumPy v2#40

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awvwgk wants to merge 3 commits intojhrmnn:masterfrom
awvwgk:numpy-v2
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Remove restriction on NumPy v2#40
awvwgk wants to merge 3 commits intojhrmnn:masterfrom
awvwgk:numpy-v2

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@awvwgk awvwgk commented Apr 2, 2025

Closes #39

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awvwgk commented Apr 2, 2025

Using Mopac 23 I get all but one test passing, maybe there is a change in Mopac? But no problem with the newer NumPy.

=================================== test session starts ====================================
platform linux -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0 -- /home/sehlert/software/opt/conda/envs/pyberny/bin/python3.13
cachedir: .pytest_cache
rootdir: /home/sehlert/projects/git/mctc/pyberny
configfile: setup.cfg
collected 5 items                                                                          

tests/test_coords.py::test_cycle_dihedrals PASSED                                    [ 20%]
tests/test_optimize.py::test_optimize[ethanol] PASSED                                [ 40%]
tests/test_optimize.py::test_optimize[aniline] FAILED                                [ 60%]
tests/test_optimize.py::test_optimize[cyanogen] PASSED                               [ 80%]
tests/test_optimize.py::test_optimize[water] PASSED                                  [100%]

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awvwgk commented Apr 2, 2025

Jan @jhrmnn, could you have a look?

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Support for NumPy 2

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