Enable use of alchemical pseudoatoms#386
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gmatteo merged 3 commits intoabinit:developfrom Feb 11, 2026
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Some changes in AbinitInput object to allow for alchemical pseudoatoms: - Remove check on the length of znucl - Accept list of provided pseudos when znucl is specified. Note that the check on the length of znucl is also present in pymatgen.io.abinit.abiobjects which will have to be updated.
Version checking no longer raises an error when the abinit version number is appended with a string like '-XXXX'. Fix the run_relax example: - Needed chksymtnons=0 - Remove an additional bands_work that was not actually performing bandstructure work, and whose dependencies were broken.
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I cannot reproduce the failing tests. They succeed on my machine... |
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The errors were due to incompatibilities with pandas 3 |
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Some changes in AbinitInput object to allow for alchemical pseudoatoms:
Note that the check on the length of znucl is also present in pymatgen.io.abinit.abiobjects which will have to be updated.