@@ -19,28 +19,27 @@ bibliography: paper.bib
1919---
2020
2121# Summary
22- ` YetAnotherSimulationSuite.jl ` (YASS) is a simulation suite
23- for atomic simulations in Julia [ @ julia ] . YASS aims to be
22+ ` YetAnotherSimulationSuite.jl ` (YASS) is software
23+ for atomic simulations in Julia. YASS aims to be
2424highly performant, memory efficient, flexible, and extensible.
2525YASS was developed with a focus on making it incredibly easy
2626to add or customize anything within the package, making niche
2727research methods more accessible to the average user.
2828
2929YASS features a wide variety of capabilities useful for
30- molecular simulations:
31-
32- - Reading and writing over 20 different file types
33- - Basic manipulation of atomic structures
34- - Geometry and cell optimizations
35- - Harmonic frequency calculations
36- - Velocity autocorrelation
37- - Molecular dynamics simulations
38- - Radial and angular distribution functions
30+ molecular simulations including:
31+ reading and writing over 20 different file types,
32+ basic manipulation of atomic structures,
33+ geometry and cell optimization,
34+ harmonic frequency calculation,
35+ calculation of velocity autocorrelation,
36+ molecular dynamics simulation,
37+ evaluation of radial and angular distribution functions.
3938
4039# Statement of Need
4140
42- Within the field of atomic simulations, there exists a vast
43- number of software packages for performing these simulations.
41+ There exists a vast
42+ number of software packages for performing atomic scale simulations.
4443There are those that focus on ease of use and flexibility (i.e.,
4544ASE [ @ase ] ), and those that focus on speed and memory efficiency
4645(i.e., LAMMPS[ @lammps ] , GROMACS[ @gromacs1 ; @gromacs2 ; @gromacs3 ;
@@ -49,7 +48,7 @@ and speed, ASE offers interfaces to many of the performance-
4948focused simulation suites. However, using these interfaces limits
5049the flexibility originally offered by ASE and can reduce the
5150memory efficiency offered by the faster simulation suite. The
52- Julia programming language offers the perfect solution to this
51+ Julia programming language [ @ julia ] offers the perfect solution to this
5352problem, as it can be as performant as C++ with the simplicity
5453of Python.
5554
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