Pass atom_symbol in all calls to ecp.core_configuration #1723
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While adding the test I noticed, that the |
fishjojo
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May 5, 2023
xubwa
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Jun 26, 2023
* MAINT: Pass atom_symbol in all calls to ecp.core_configuration * BUG: Pass pure atom_symbol to ecp.core_configuration * MAINT: Adapt minao and atom initial guess to f-in-core ECPs * MAINT: Add newline for the atom initial guess to visually separate the actual calculation * MAINT: Add test for f-in-core ECP * Update test_ecp.py --------- Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
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Extend the changes in #1455 to all places where
ecp.core_configurationis called, should fix #1722.