add size check / simplify vec_from_str

[simonpintarelli]

Use std::stof, std::stod in vec_from_str, these function throw an error if an element cannot be converted. Afaik the istream_iterator will just stop at the first non-convertible element (std::stod throws std::invalid_argument).

Also adding some cosmetic changes which were lost in the review of https://github.com/electronic-structure/SIRIUS/pull/980

• is_upf_file, only check last 4 characters (not the entire upf file passed as string)
• static_cast instead of c-style cast
• add sanity check for d_ion matrix size

[simonpintarelli]

cscs-ci run default

[simonpintarelli]

cscs-ci run default

[toxa81]

@abussy I changed a bit logic for is_upf_file(). Can you please check if this version or my version is better?

[abussy]

Where can I find your version @toxa81 ?

[toxa81]

Where can I find your version @toxa81 ?

In the merge conflict src/unit_cell/atom_type.cpp

[abussy]

@abussy I changed a bit logic for is_upf_file(). Can you please check if this version or my version is better?

I have no strong opinion on this tbh, both implementations seem functional to me

[simonpintarelli]

@toxa81 My version avoided to check the entire string (which might be an entire UPF file of several MB). Seems better to me to only check the last 4 characters.

[toxa81]

@toxa81 My version avoided to check the entire string (which might be an entire UPF file of several MB). Seems better to me to only check the last 4 characters.

It was breaking for zero size input string. I didn't think of a large byte string that is not a file name.

[toxa81]

@simonpintarelli I changed is_upf_file().. hopefully for better :)