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Merge pull request #6 from andreww/paper-tweaks
Minor changes to the JOSS paper
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paper/paper.bib

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volume={5},
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number={1},
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pages={15--15},
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year={2017}
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year={2017},
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doi={10.5334/jors.151}
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}
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@inproceedings{fftw,
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number={27},
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pages={273002},
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year={2017},
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publisher={IOP Publishing}
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publisher={IOP Publishing},
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doi={10.1088/1361-648X/aa680e}
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}
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@misc{jaxmd,
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volume={156},
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number={17},
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year={2022},
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publisher={AIP Publishing}
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publisher={AIP Publishing},
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doi={10.1063/5.0089436}
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}

paper/paper.md

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---
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# Summary
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`YetAnotherSimulationSuite.jl` (YASS) is a simulation suite
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for atomic simulations in Julia [@julia]. YASS aims to be
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`YetAnotherSimulationSuite.jl` (YASS) is software
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for atomic simulations in Julia. YASS aims to be
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highly performant, memory efficient, flexible, and extensible.
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YASS was developed with a focus on making it incredibly easy
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to add or customize anything within the package, making niche
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research methods more accessible to the average user.
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YASS features a wide variety of capabilities useful for
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molecular simulations:
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- Reading and writing over 20 different file types
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- Basic manipulation of atomic structures
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- Geometry and cell optimizations
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- Harmonic frequency calculations
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- Velocity autocorrelation
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- Molecular dynamics simulations
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- Radial and angular distribution functions
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molecular simulations including:
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reading and writing over 20 different file types,
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basic manipulation of atomic structures,
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geometry and cell optimization,
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harmonic frequency calculation,
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calculation of velocity autocorrelation,
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molecular dynamics simulation,
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evaluation of radial and angular distribution functions.
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# Statement of Need
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Within the field of atomic simulations, there exists a vast
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number of software packages for performing these simulations.
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There exists a vast
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number of software packages for performing atomic scale simulations.
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There are those that focus on ease of use and flexibility (i.e.,
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ASE [@ase]), and those that focus on speed and memory efficiency
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(i.e., LAMMPS[@lammps], GROMACS[@gromacs1; @gromacs2; @gromacs3;
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focused simulation suites. However, using these interfaces limits
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the flexibility originally offered by ASE and can reduce the
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memory efficiency offered by the faster simulation suite. The
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Julia programming language offers the perfect solution to this
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Julia programming language [@julia] offers the perfect solution to this
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problem, as it can be as performant as C++ with the simplicity
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of Python.
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