feat: add enhanced-sampling PR1 - #159

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samarjeet wants to merge 11 commits into

NVIDIA:mainfrom

Commits on Aug 5, 2026

EnhancedSampling PR1 : BiasPotential, ConservativeBias, Collective Variable
samarjeet
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eb8ac03
pre-commit fixes
samarjeet
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c352f88
mic for triclinic
samarjeet
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2e5673d
fix virial contribution for any position dependent bias term
samarjeet
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9087a4d
validate local atom index bounds before adding batch_ptr offsets
samarjeet
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cbc1ad5
added validation tests for BiasResult
samarjeet
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e2bceb5
support Minkowski-reduced triclinic cells
samarjeet
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3e92c05
atom_indices shape/dtype validation
samarjeet
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70ae96e
updating docstrings with the fixes
samarjeet
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2e91f2e
fixing non-periodic case
samarjeet
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91a68e8

Commits on Aug 6, 2026

handling virial and stress mixed cases
samarjeet
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03d3ad8