MAINT: refactor read_eam #43
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added 2 commits
June 11, 2020 18:08
The number of strings and numbers in each EAM table is well-defined and can be calculated after reading the header info (ignoring comments in the header and after '#'). The new version of read_eam calculates the expected number of values and checks if the table is correct. We raise a ValueError if this is not so. The motivation for this change is that read_eam failed in some cases where the table contained extra values, but it was not clear that these extra values were to blame. eam/alloy and eam/fs file styles are very similar. The previous version of read_eam had some repeated code. The present version makes use of the similarities to reduce code size. Renamed a few variables for clarity.
Changed formatting / restructuredtext in docstring.
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Sounds good. Does this fix #26? |
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#26 is likely a problem of the potential table. The table in question contains more points than specified in the header. I think that in this case the user should decide how to modify the table. However, the revised reader makes it clear that the table contains the wrong number of points. |
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Okay, sounds good! |
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Refactored read_eam
The number of strings and numbers in each EAM table is well-defined and can be calculated after reading the header info (ignoring comments in the header and after '#'). The new version of
read_eamcalculates the expected number of values and checks if the table is correct. If not, it raises aValueError. The motivation for this change is thatread_eamfailed in some cases where the table contained extra values, but it was not clear that these extra values were to blame, see #26eam/alloy and eam/fs file styles are very similar. The previous version of
read_eamhad some repeated code. The present version makes use of the similarities.Renamed a few variables and replaced old-style format strings by f-strings in
write_eam.