├── .github └── workflows │ └── test.yml ├── .gitignore ├── .readthedocs.yaml ├── ChangeLog.rst ├── LICENSE.txt ├── MANIFEST.in ├── README.rst ├── conftest.py ├── doc ├── README.txt ├── nsf.pdf ├── nsfimaginary.pdf ├── nsfreferences.html └── sphinx │ ├── Makefile │ ├── README.txt │ ├── _extensions │ └── dollarmath.py │ ├── _static │ ├── banner.png │ ├── logo.png │ ├── logo_small.png │ ├── mathconf.js │ └── site.css │ ├── _templates │ └── layout.html │ ├── conf.py │ ├── discoverer │ ├── __init__.py │ └── discoverer.py │ ├── genmods.py │ ├── guide │ ├── ChangeLog_link.rst │ ├── bundle.rst │ ├── contributing.rst │ ├── customizing.rst │ ├── data_sources.rst │ ├── extending.rst │ ├── formula_grammar.rst │ ├── index.rst │ ├── intro.rst │ ├── license.rst │ └── using.rst │ ├── index.rst │ ├── make.bat │ ├── plots │ ├── density_plot.py │ ├── magnetic_ff.py │ └── sld_plot.py │ ├── rst_prolog │ └── shelltable │ ├── __init__.py │ └── shelltable.py ├── periodictable ├── __init__.py ├── activation.dat ├── activation.py ├── constants.py ├── core.py ├── covalent_radius.py ├── cromermann.py ├── crystal_structure.py ├── density.py ├── f0_WaasKirf.dat ├── fasta.py ├── formulas.py ├── magnetic_ff.py ├── mass.py ├── mass_2001.py ├── nsf.py ├── nsf_tables.py ├── plot.py ├── util.py ├── xsf.py └── xsf │ ├── ac.nff │ ├── ag.nff │ ├── al.nff │ ├── ar.nff │ ├── as.nff │ ├── at.nff │ ├── au.nff │ ├── b.nff │ ├── ba.nff │ ├── be.nff │ ├── bi.nff │ ├── br.nff │ ├── c.nff │ ├── ca.nff │ ├── cd.nff │ ├── ce.nff │ ├── cl.nff │ ├── co.nff │ ├── cr.nff │ ├── cs.nff │ ├── cu.nff │ ├── dy.nff │ ├── er.nff │ ├── eu.nff │ ├── f.nff │ ├── fe.nff │ ├── fr.nff │ ├── ga.nff │ ├── gd.nff │ ├── ge.nff │ ├── h.nff │ ├── he.nff │ ├── hf.nff │ ├── hg.nff │ ├── ho.nff │ ├── i.nff │ ├── in.nff │ ├── ir.nff │ ├── k.nff │ ├── kr.nff │ ├── la.nff │ ├── li.nff │ ├── lu.nff │ ├── mg.nff │ ├── mn.nff │ ├── mo.nff │ ├── n.nff │ ├── na.nff │ ├── nb.nff │ ├── nd.nff │ ├── ne.nff │ ├── ni.nff │ ├── o.nff │ ├── os.nff │ ├── p.nff │ ├── pa.nff │ ├── pb.nff │ ├── pd.nff │ ├── pm.nff │ ├── po.nff │ ├── pr.nff │ ├── pt.nff │ ├── ra.nff │ ├── rb.nff │ ├── re.nff │ ├── read.me │ ├── rh.nff │ ├── rn.nff │ ├── ru.nff │ ├── s.nff │ ├── sb.nff │ ├── sc.nff │ ├── se.nff │ ├── si.nff │ ├── sm.nff │ ├── sn.nff │ ├── sr.nff │ ├── ta.nff │ ├── tb.nff │ ├── tc.nff │ ├── te.nff │ ├── th.nff │ ├── ti.nff │ ├── tl.nff │ ├── tm.nff │ ├── u.nff │ ├── v.nff │ ├── w.nff │ ├── xe.nff │ ├── y.nff │ ├── yb.nff │ ├── zn.nff │ └── zr.nff ├── pyproject.toml ├── release.sh ├── rtd-requirements └── test ├── test_activation.py ├── test_core.py ├── test_covalent_radius.py ├── test_crystal_structure.py ├── test_density.py ├── test_formulas.py ├── test_magnetic_ff.py ├── test_mass.py ├── test_nsf.py ├── test_nsfd2o.py ├── test_private.py └── test_xsf.py /.github/workflows/test.yml: -------------------------------------------------------------------------------- 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