Comments (6)
Yes, importlib
is good.
from iodata.
- keep get_fn, but replace the implementation with importlib
- complete remove get_fn and use importlib to handle "data", but return a βstrβ path
- change the IO in iodata so it can handle Path file as well.
To which level you guys would prefer.
from iodata.
I'm not sure what you mean by Path file
? I think option 2 is the best one, relatively little work and getting rid of redundant code.
from iodata.
importlib returns a Path
object, so I am not sure where to convert it to str
. It can be done in the tests, or it can be done in the IO functions, which allows those functions to handle Path
object as well
from iodata.
Oh I see. Converting it to string in the test (as in Chemtools) seems is fine for now. Future changes will make IOData compatible with Path objects (#6), so no need to worry about it now.
from iodata.
I just reverted all the necessary update I made, only keeping the parts related to this issue.
from iodata.
Related Issues (20)
- Add CIF load_one HOT 2
- Add separate, more detailed section for the Input Writer? HOT 1
- Clarifications and documentation improvements in `iodata.basis`
- Functions to interpret basis sets: label-to-basis-index and basis-index-to-label
- Decontraction of basis sets
- Conversion to Cartesian basis sets
- General utility for converting between two basis sets HOT 1
- Support different types of normalization of the primitives in `iodata.basis` HOT 1
- Fix `dump_one` and `dump_many` for SDF file format HOT 6
- Support *.mol files HOT 3
- CFOUR molden files HOT 4
- Extract some information from results of `opt` and `scrf` Gaussian jobs HOT 4
- 2-electron reduced density matrices HOT 14
- PDB load_one issue with atom type CL HOT 5
- Compute electronic energy/gradient(force) in IOData
- Input writers for other quantum chemistry software HOT 2
- Install issue on Windows HOT 2
- Can I trust IOData for handling molden files generated from PySCF HOT 2
- Rename some fields read from PDB, to be more in line with PDB conventions HOT 3
- AttributeError: module 'numpy' has no attribute 'int'
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from iodata.