xtalforge 0.0.1__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- xtalforge-0.0.1/Cargo.lock +1315 -0
- xtalforge-0.0.1/Cargo.toml +59 -0
- xtalforge-0.0.1/PKG-INFO +10 -0
- xtalforge-0.0.1/crates/xtalforge/Cargo.toml +40 -0
- xtalforge-0.0.1/crates/xtalforge/src/lib.rs +53 -0
- xtalforge-0.0.1/crates/xtalforge/tests/hello_world.rs +41 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/Cargo.toml +22 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/data/rcsr_subset.json +19 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/automatic.rs +189 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/cells.rs +193 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/fit.rs +216 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/grid.rs +384 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/indexing.rs +142 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/instrument.rs +228 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/isosurface.rs +136 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/lebail.rs +323 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/lib.rs +57 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/merge.rs +37 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/nets.rs +276 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/overlay.rs +102 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/pareto.rs +40 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/peaks.rs +114 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/profiles.rs +95 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/pxrd/profile.rs +51 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/pxrd/scattering.rs +65 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/pxrd.rs +456 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/rcsr.rs +225 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/refine/fit.rs +203 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/refine/model.rs +296 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/refine.rs +316 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/rietveld.rs +144 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/rietx.rs +127 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/src/zeo.rs +442 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/automatic.rs +83 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/cells.rs +78 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/fit.rs +49 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/indexing.rs +34 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/instrument.rs +108 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/isosurface.rs +68 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/lebail.rs +89 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/merge.rs +92 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/nets.rs +98 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/overlay.rs +77 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/pareto.rs +18 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/peaks.rs +77 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/porosity.rs +158 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/profiles.rs +53 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/pxrd.rs +255 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/rcsr.rs +63 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/refine.rs +184 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/rietveld.rs +41 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/rietx.rs +83 -0
- xtalforge-0.0.1/crates/xtalforge-analysis/tests/zeo.rs +141 -0
- xtalforge-0.0.1/crates/xtalforge-build/Cargo.toml +23 -0
- xtalforge-0.0.1/crates/xtalforge-build/data/c60.json +305 -0
- xtalforge-0.0.1/crates/xtalforge-build/data/fragments.json +300 -0
- xtalforge-0.0.1/crates/xtalforge-build/data/polymer_protocol.json +24 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/carbon.rs +174 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/embed/geometry.rs +250 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/embed/mod.rs +223 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/embed/relax.rs +89 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/fragments.rs +49 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/fullerene.rs +36 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/guest.rs +67 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/hydrogens/geometry.rs +186 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/hydrogens.rs +286 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/lib.rs +35 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/net.rs +78 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/polymer.rs +259 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/ribbon.rs +51 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/sketch/mod.rs +305 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/sketch/writer.rs +269 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/smiles.rs +254 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/spiral.rs +75 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/substitute.rs +60 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/twist.rs +57 -0
- xtalforge-0.0.1/crates/xtalforge-build/src/ztc.rs +181 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/carbon.rs +40 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/embed.rs +126 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/fragments.rs +19 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/fullerene.rs +21 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/guest.rs +27 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/hydrogens.rs +223 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/net.rs +51 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/phase6_extras.rs +80 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/polymer.rs +72 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/ribbon.rs +47 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/sketch.rs +153 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/smiles.rs +38 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/substitute.rs +27 -0
- xtalforge-0.0.1/crates/xtalforge-build/tests/ztc.rs +68 -0
- xtalforge-0.0.1/crates/xtalforge-commands/Cargo.toml +22 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/atoms.rs +319 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/bonds.rs +208 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/cell.rs +189 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/clipboard.rs +172 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/command.rs +441 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/document.rs +225 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/edit.rs +184 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/groups.rs +403 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/later.rs +154 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/lib.rs +27 -0
- xtalforge-0.0.1/crates/xtalforge-commands/src/symmetry.rs +178 -0
- xtalforge-0.0.1/crates/xtalforge-commands/tests/atoms.rs +143 -0
- xtalforge-0.0.1/crates/xtalforge-commands/tests/bonds.rs +127 -0
- xtalforge-0.0.1/crates/xtalforge-commands/tests/cell.rs +153 -0
- xtalforge-0.0.1/crates/xtalforge-commands/tests/clipboard.rs +100 -0
- xtalforge-0.0.1/crates/xtalforge-commands/tests/groups.rs +197 -0
- xtalforge-0.0.1/crates/xtalforge-commands/tests/later.rs +55 -0
- xtalforge-0.0.1/crates/xtalforge-commands/tests/stack.rs +286 -0
- xtalforge-0.0.1/crates/xtalforge-commands/tests/symmetry.rs +137 -0
- xtalforge-0.0.1/crates/xtalforge-core/Cargo.toml +27 -0
- xtalforge-0.0.1/crates/xtalforge-core/data/README.md +17 -0
- xtalforge-0.0.1/crates/xtalforge-core/data/elements.json.gz +0 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/bonding.rs +255 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/cell.rs +59 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/data.rs +216 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/describe.rs +41 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/elements.rs +301 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/groups.rs +144 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/lattice/functions.rs +37 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/lattice/math.rs +92 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/lattice.rs +476 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/lib.rs +127 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/limits.rs +451 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/measure.rs +180 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/neighbors.rs +115 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/p1.rs +134 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/param_presets.rs +178 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/params.rs +291 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/rings.rs +176 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/scalars.rs +49 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/selection.rs +146 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/site.rs +209 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/slab.rs +289 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/structure.rs +475 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/supercell.rs +158 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/symop.rs +389 -0
- xtalforge-0.0.1/crates/xtalforge-core/src/transforms.rs +432 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/bonding.rs +109 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/cell.rs +96 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/data.rs +137 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/elements.rs +172 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/error.rs +44 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/explicit_bonds.rs +62 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/fixtures/greeting.json.gz +0 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/golden.rs +71 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/groups.rs +72 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/lattice.rs +259 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/limits.rs +112 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/measure.rs +57 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/neighbors.rs +83 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/p1.rs +100 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/param_presets.rs +38 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/params.rs +107 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/rings.rs +64 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/scalars.rs +47 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/schema.rs +47 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/selection.rs +47 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/slab.rs +98 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/structure.rs +155 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/supercell.rs +72 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/transforms.rs +77 -0
- xtalforge-0.0.1/crates/xtalforge-core/tests/version.rs +14 -0
- xtalforge-0.0.1/crates/xtalforge-ff/Cargo.toml +29 -0
- xtalforge-0.0.1/crates/xtalforge-ff/data/uff.json +4808 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/calculator.rs +391 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/charges/data.rs +375 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/charges/eeq.rs +189 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/charges/eqeq.rs +181 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/charges/ewald.rs +420 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/charges/mod.rs +319 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/charges/periodic.rs +33 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/charges/qeq.rs +193 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/external/dftb.rs +214 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/external/orca.rs +219 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/external/probe.rs +117 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/external/text.rs +105 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/external/xtb.rs +139 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/external.rs +112 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/lib.rs +122 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/math.rs +346 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/optimize/dof.rs +478 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/optimize/eos.rs +304 -0
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- xtalforge-0.0.1/crates/xtalforge-ff/src/optimize/tensor.rs +51 -0
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- xtalforge-0.0.1/crates/xtalforge-ff/src/quantum.rs +103 -0
- xtalforge-0.0.1/crates/xtalforge-ff/src/registry.rs +50 -0
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- xtalforge-0.0.1/crates/xtalforge-ff/src/structure_util.rs +59 -0
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- xtalforge-0.0.1/crates/xtalforge-ff/tests/uff.rs +357 -0
- xtalforge-0.0.1/crates/xtalforge-ff/tests/vibrations.rs +277 -0
- xtalforge-0.0.1/crates/xtalforge-io/Cargo.toml +26 -0
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