Bump atomistics from 0.1.20 to 0.1.21

[dependabot]

Bumps atomistics from 0.1.20 to 0.1.21.

Release notes

Sourced from atomistics's releases.

atomistics 0.1.21

What's Changed

• Cache by @​jan-janssen in pyiron/atomistics#172
• Condense engine by @​liamhuber in pyiron/atomistics#170
• Continue to condense engines by @​jan-janssen in pyiron/atomistics#175
• remove get_thermal_expansion() by @​jan-janssen in pyiron/atomistics#177
• Migrate the minimal tests and the siesta tests to Python 3.12 by @​jan-janssen in pyiron/atomistics#179
• Rename output parameter to output_keys by @​jan-janssen in pyiron/atomistics#180
• Rename fields() to keys() by @​jan-janssen in pyiron/atomistics#182
• Introduce get_thermal_expansion_output() function by @​jan-janssen in pyiron/atomistics#183
• Initialise Output classes only in the functions by @​jan-janssen in pyiron/atomistics#184
• Bump gpaw from 23.9.1 to 24.1.0 by @​dependabot in pyiron/atomistics#185
• Define output classes based on instances rather than classes by @​jan-janssen in pyiron/atomistics#186
• Output: Call get() function with parameter names by @​jan-janssen in pyiron/atomistics#187
• ASE: rename internal helper function for MD by @​jan-janssen in pyiron/atomistics#188
• Delete .github/delete-merged-branch-config.yml by @​jan-janssen in pyiron/atomistics#191
• Bump jinja2 from 3.1.2 to 3.1.3 by @​dependabot in pyiron/atomistics#192
• Add mace as another test by @​jan-janssen in pyiron/atomistics#193
• Update pandas to 2.2.0 by @​jan-janssen in pyiron/atomistics#194
• Fix broken links in readme by @​jan-janssen in pyiron/atomistics#196
• Update scipy to 1.12.0 by @​jan-janssen in pyiron/atomistics#195

Full Changelog: pyiron/atomistics@atomistics-0.1.20...atomistics-0.1.21

Commits

• 13c01c0 Merge pull request #195 from pyiron/scipy
• ac7aa7b Merge pull request #196 from pyiron/readme
• 47782e9 Fix broken links in readme
• c6d0116 Update pyproject.toml
• 1182ee5 Update environment.yml
• 83942e4 Update environment-docs.yml
• f846130 Update environment.yml
• 33bef58 Update environment-docs.yml
• 724f676 Update pyproject.toml
• 963521b Merge pull request #194 from pyiron/pandas
• Additional commits viewable in compare view

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[github-actions]

👈 Launch a binder notebook on branch pyiron/pyiron_workflow/dependabot/pip/atomistics-0.1.21

[dependabot]

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[codacy-production]

Coverage summary from Codacy

See diff coverage on Codacy

Coverage variation	Diff coverage
✅ +0.00% (target: -1.00%)	✅ ∅

Coverage variation details

	Coverable lines	Covered lines	Coverage
Common ancestor commit (e990902)	2596	2218	85.44%
Head commit (a21b8a8)	2596 (+0)	2218 (+0)	85.44% (+0.00%)

Coverage variation is the difference between the coverage for the head and common ancestor commits of the pull request branch: <coverage of head commit> - <coverage of common ancestor commit>

Diff coverage details

	Coverable lines	Covered lines	Diff coverage
Pull request (#183)	0	0	∅ (not applicable)

Diff coverage is the percentage of lines that are covered by tests out of the coverable lines that the pull request added or modified: <covered lines added or modified>/<coverable lines added or modified> * 100%

See your quality gate settings    Change summary preferences

_{You may notice some variations in coverage metrics with the latest Coverage engine update. For more details, visit the documentation}

[coveralls]

Pull Request Test Coverage Report for Build 7715709361

• 0 of 1 (100.0%) changed or added relevant line in 1 file are covered.
• 31 unchanged lines in 2 files lost coverage.
• Overall coverage increased (+0.2%) to 90.462%

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Files with Coverage Reduction	New Missed Lines	%
snippets/testcase.py	5	79.07%
node_library/pyiron_atomistics.py	26	0.0%

Totals
Change from base Build 7643873581:	0.2%
Covered Lines:	4695
Relevant Lines:	5190

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💛 - Coveralls

[liamhuber]

Black failure is obviously not from the env file update, but let's patch it here so the PR passes.