Add pressure and temperature calculations for lattice parameters #593
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
… materials folder.
… using the Birch-Murnaghan EOS.
There are still some compatibility issues, but not as many. Signed-off-by: Patrick Avery <[email protected]>
Signed-off-by: Patrick Avery <[email protected]>
Signed-off-by: Patrick Avery <[email protected]>
…to material class
This is a time consuming function, its input is simple, and its output doesn't take up too much memory. It's the perfect candidate for memoization. Signed-off-by: Patrick Avery <[email protected]>
"np" is the standard, so let's use that. Signed-off-by: Patrick Avery <[email protected]>
This is so that we can run black on files without specifying the options manually. Signed-off-by: Patrick Avery <[email protected]>
Signed-off-by: Patrick Avery <[email protected]>
It is better to initialize it here instead of in the newUnitCell method, because it should only need to happen once: when the material is initialized. Signed-off-by: Patrick Avery <[email protected]>
Signed-off-by: Patrick Avery <[email protected]>
Signed-off-by: Patrick Avery <[email protected]>
These can be computed and don't need to be stored. Signed-off-by: Patrick Avery <[email protected]>
Signed-off-by: Patrick Avery <[email protected]>
Signed-off-by: Patrick Avery <[email protected]>
This property no longer exists, and we should just set the lattice parameters instead. Signed-off-by: Patrick Avery <[email protected]>
These import path aliases should keep old scripts from breaking. For example, you can now still do all of the following: ```python from hexrd.crystallography import PlaneData from hexrd import crystallography crystallography.PlaneData ``` And using the new import paths, you can do the following: ```python from hexrd.material.crystallography import PlaneData from hexrd.material import crystallography crystallography.PlaneData ``` We also added a check to verify that the import path alias is not a real file path. If it is, then an exception is raised. This will keep us from having real file paths overlapping with the alias import paths. Signed-off-by: Patrick Avery <[email protected]>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
The pressure and temperature parameters are set by reading in a JCPDS file, or by the user manually setting them.
These are then able to be used to compute lattice parameters at higher temperatures and pressures than at ambient.