Bump pyxtal from 0.6.7 to 1.0.0

[dependabot]

Bumps pyxtal from 0.6.7 to 1.0.0.

Release notes

Sourced from pyxtal's releases.

PyXtal-v1.0.0

A major release with the following highlights:

• Implementation of pyxtal.optimize module to allow automated organic crystal structure sampling (see more instructions in HTOCSP)
• Allow the support of random number generation with the fixed seeds and many other code re-factorization #267
• Update of calculators in pyxtal.interface

Commits

• 01f51fe Merge pull request #270 from wladerer/master
• 7f07a19 update ase dependency
• 9603b96 revise plot function to enable the save arg
• 8e97a59 fix a bug in charmm, add plot and summary function to optimize
• d09de65 enable pxrd for optimize
• 598cd8a renaming conventions
• fe345bc Update io.py
• 1b5f393 enable fix_lat mode for QRS
• 754ce86 fix a bug in ranking and matched.cif
• 096d5ff enable zp case for check_stable
• Additional commits viewable in compare view

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Summary by CodeRabbit

• New Features

  • Updated the pyxtal library to version 1.0.0, introducing potential enhancements and new features.

• Bug Fixes

  • Upgrading to the latest version may resolve existing issues associated with the previous version of pyxtal.

[coderabbitai]

Walkthrough

The recent updates involve upgrading the pyxtal dependency from version 0.6.7 to 1.0.0 in both the .ci_support/environment.yml and pyproject.toml files. This change aims to incorporate new features and improvements provided by the latest version of pyxtal, which may influence components relying on this library while keeping the overall dependency structure intact.

Changes

Files	Change Summary
.ci_support/environment.yml, pyproject.toml	Updated pyxtal dependency from 0.6.7 to 1.0.0.

Sequence Diagram(s)

(No sequence diagrams generated due to the simplicity of the changes.)

Poem

In the garden, hopping free,
A change in code, oh joy for me!
With pyxtal bright, new paths unfold,
Adventures await, as stories are told.
Let’s leap and bound, with code that sings,
A world of wonders, where coding springs! 🐇✨

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[coderabbitai]

Actionable comments posted: 0

Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between ace5fcb and 508d533.

Files selected for processing (2)

• .ci_support/environment.yml (1 hunks)
• pyproject.toml (1 hunks)

Additional comments not posted (2)

.ci_support/environment.yml (1)

17-17: Dependency version update approved.

The update of pyxtal from version 0.6.7 to 1.0.0 is consistent with the PR objectives. Ensure that all components relying on this library are tested for compatibility with the new version.

pyproject.toml (1)

58-58: Dependency version update approved.

The update of pyxtal from version 0.6.7 to 1.0.0 aligns with the PR objectives and is consistent with the changes in the .ci_support/environment.yml file. Ensure thorough testing for compatibility with the new version.