PyPI - warp-md - Versions diffs - 0.1.0__tar.gz - Mend

warp-md 0.1.0__tar.gz

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Files changed (62) hide show

warp_md-0.1.0/Cargo.lock +722 -0
warp_md-0.1.0/Cargo.toml +7 -0
warp_md-0.1.0/PKG-INFO +10 -0
warp_md-0.1.0/crates/traj-core/Cargo.toml +9 -0
warp_md-0.1.0/crates/traj-core/src/elements.rs +57 -0
warp_md-0.1.0/crates/traj-core/src/error.rs +32 -0
warp_md-0.1.0/crates/traj-core/src/frame.rs +92 -0
warp_md-0.1.0/crates/traj-core/src/interner.rs +32 -0
warp_md-0.1.0/crates/traj-core/src/lib.rs +14 -0
warp_md-0.1.0/crates/traj-core/src/selection.rs +461 -0
warp_md-0.1.0/crates/traj-core/src/system.rs +85 -0
warp_md-0.1.0/crates/traj-engine/Cargo.toml +21 -0
warp_md-0.1.0/crates/traj-engine/src/correlators/mod.rs +98 -0
warp_md-0.1.0/crates/traj-engine/src/correlators/multi_tau.rs +163 -0
warp_md-0.1.0/crates/traj-engine/src/correlators/ring.rs +59 -0
warp_md-0.1.0/crates/traj-engine/src/executor.rs +188 -0
warp_md-0.1.0/crates/traj-engine/src/feature_store.rs +138 -0
warp_md-0.1.0/crates/traj-engine/src/lib.rs +489 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/common.rs +103 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/conductivity.rs +1089 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/dielectric.rs +299 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/dipole.rs +251 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/equipartition.rs +225 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/grouping.rs +140 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/hbond.rs +238 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/ion_pair.rs +712 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/legacy/mod.rs +5 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/legacy/param.rs +68 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/legacy/topol.rs +245 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/mod.rs +25 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/msd.rs +947 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/rotacf.rs +934 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/structure_factor.rs +265 -0
warp_md-0.1.0/crates/traj-engine/src/plans/analysis/water_count.rs +259 -0
warp_md-0.1.0/crates/traj-engine/src/plans/mod.rs +26 -0
warp_md-0.1.0/crates/traj-engine/src/plans/polymer/bond_angle.rs +138 -0
warp_md-0.1.0/crates/traj-engine/src/plans/polymer/bond_length.rs +124 -0
warp_md-0.1.0/crates/traj-engine/src/plans/polymer/chain_rg.rs +116 -0
warp_md-0.1.0/crates/traj-engine/src/plans/polymer/common.rs +106 -0
warp_md-0.1.0/crates/traj-engine/src/plans/polymer/contour.rs +106 -0
warp_md-0.1.0/crates/traj-engine/src/plans/polymer/end_to_end.rs +104 -0
warp_md-0.1.0/crates/traj-engine/src/plans/polymer/mod.rs +15 -0
warp_md-0.1.0/crates/traj-engine/src/plans/polymer/persistence.rs +168 -0
warp_md-0.1.0/crates/traj-engine/src/plans/rdf.rs +228 -0
warp_md-0.1.0/crates/traj-engine/src/plans/rg.rs +130 -0
warp_md-0.1.0/crates/traj-engine/src/plans/rmsd.rs +267 -0
warp_md-0.1.0/crates/traj-engine/tests/correlators.rs +50 -0
warp_md-0.1.0/crates/traj-engine/tests/feature_store.rs +34 -0
warp_md-0.1.0/crates/traj-engine/tests/trj_analysis_sample.rs +317 -0
warp_md-0.1.0/crates/traj-io/Cargo.toml +12 -0
warp_md-0.1.0/crates/traj-io/src/dcd.rs +426 -0
warp_md-0.1.0/crates/traj-io/src/gro.rs +108 -0
warp_md-0.1.0/crates/traj-io/src/lib.rs +18 -0
warp_md-0.1.0/crates/traj-io/src/pdb.rs +136 -0
warp_md-0.1.0/crates/traj-io/src/xtc.rs +124 -0
warp_md-0.1.0/crates/traj-py/Cargo.toml +19 -0
warp_md-0.1.0/crates/traj-py/src/lib.rs +1298 -0
warp_md-0.1.0/pyproject.toml +23 -0
warp_md-0.1.0/python/warp_md/__init__.py +95 -0
warp_md-0.1.0/python/warp_md/builder.py +94 -0
warp_md-0.1.0/python/warp_md/cli.py +1464 -0
warp_md-0.1.0/python/warp_md/tests/test_cli_help.py +33 -0

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