load args into DO metadata

[yucongalicechen]

• closes load all the input parameters into metadata #27
• initial commit
• Would it be helpful to make _set_anode_type (in tools.py) and _preprocess_args (in the test) as public functions?

[sbillinge]

nicely done. Please see inline comments.

[sbillinge]

this may be doing too much. i.e., "magic"?

I think the ucs are
uc1

1. user specifies a standard anode material
2. labpdfproc looks up the wavelength
3. lpp stores the wavelength and anode type in metadata

UC2

1. user specifies a (numeric) wavelength
2. lpp stores the (numeric) wavelength in metadata.

I don't thing there is a reverse UC where a numeric value stored and lpp saves the anode type.

[yucongalicechen]

I think we only took care of wavelength in the current code. anode type will be Mo if user doesn't specify it. So an input of wavelength=1.54 will produce anode_type=Mo in the current code. Shall I modify this in the wavelength function, or should I add a new function that take care of anode type?

[sbillinge]

I am not sure what you are saying here. I want to remove the magic: "input of wavelength=1.54 will produce anode_type=Mo"

We don't want to guess where the user got the 1.54 A data from, maybe from a synchrotron?

[yucongalicechen]

I mean we might need a separate function (or I can modify the existing wavelength function?) to remove the magic because in the previous issues we only checked that args has the correct wavelength (i.e. we didn't remove the anode type for UC2, but anode type is loaded automatically into the args because it's one of the arguments).
I got your point on not doing the reverse case.

[sbillinge]

save these as a global variabl above.

[sbillinge]

It shouldn't be loaded if it is not specified. If we want we could keep Mo as default for anode_type but if wavelength is specified, then get remove it from the args?

…

On Thu, Jun 20, 2024 at 4:11 PM Yucong (Alice) Chen < ***@***.***> wrote: ***@***.**** commented on this pull request. ------------------------------ In src/diffpy/labpdfproc/tools.py <#82 (comment)> : > @@ -213,3 +213,36 @@ def load_package_info(args): metadata = get_package_info("diffpy.labpdfproc") setattr(args, "package_info", metadata["package_info"]) return args + + +def _set_anode_type(args): I mean we might need a separate function (or I can modify the existing wavelength function?) to remove the magic because in the previous issues we only checked that args has the correct wavelength (i.e. we didn't remove the anode type for UC2, but anode type is loaded automatically into the args because it's one of the arguments). I got your point on not doing the reverse case. — Reply to this email directly, view it on GitHub <#82 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ABAOWUJXYCVROQDIZ65WOYDZIMZPZAVCNFSM6AAAAABJUQTPNSVHI2DSMVQWIX3LMV43YUDVNRWFEZLROVSXG5CSMV3GSZLXHMZDCMZRGI3DQMJWGE> . You are receiving this because you commented.Message ID: <diffpy/diffpy. ***@***.***>

-- Simon Billinge Professor, Department of Applied Physics and Applied Mathematics Columbia University

[yucongalicechen]

It shouldn't be loaded if it is not specified. If we want we could keep Mo as default for anode_type but if wavelength is specified, then get remove it from the args?
…
On Thu, Jun 20, 2024 at 4:11 PM Yucong (Alice) Chen < @.> wrote: @.* commented on this pull request. ------------------------------ In src/diffpy/labpdfproc/tools.py <#82 (comment)> : > @@ -213,3 +213,36 @@ def load_package_info(args): metadata = get_package_info("diffpy.labpdfproc") setattr(args, "package_info", metadata["package_info"]) return args + + +def _set_anode_type(args): I mean we might need a separate function (or I can modify the existing wavelength function?) to remove the magic because in the previous issues we only checked that args has the correct wavelength (i.e. we didn't remove the anode type for UC2, but anode type is loaded automatically into the args because it's one of the arguments). I got your point on not doing the reverse case. — Reply to this email directly, view it on GitHub <#82 (comment)>, or unsubscribe https://github.com/notifications/unsubscribe-auth/ABAOWUJXYCVROQDIZ65WOYDZIMZPZAVCNFSM6AAAAABJUQTPNSVHI2DSMVQWIX3LMV43YUDVNRWFEZLROVSXG5CSMV3GSZLXHMZDCMZRGI3DQMJWGE . You are receiving this because you commented.Message ID: <diffpy/diffpy. @.***>
-- Simon Billinge Professor, Department of Applied Physics and Applied Mathematics Columbia University

Yes I agree. I think I can modify this in the set_wavelength function and check both wavelength and anodetype are correctly loaded?

[yucongalicechen]

I merged main to update correction on anode type.
Would it be helpful to wrap up _preprocess_args (in the test) as one public function? It includes the exact same functions in the main file.

[sbillinge]

I merged main to update correction on anode type. Would it be helpful to wrap up _preprocess_args (in the test) as one public function? It includes the exact same functions in the main file.

yes, make that public and put it in conftest.py so it is easily available to all the testing modules?

[yucongalicechen]

I put it tools so that we can also use it in labpdfprocapp.py?

[sbillinge]

nicely done @yucongalicechen !