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Physics
chiralpl: simulates vibronic spectra of aggregates of organic chromophores using the Holstein Hamiltonian in the multiparticle basis spectra, by Louis Alvar Minion
CODE-GPSD-3D: code associated with paper Generalized geometric pore size distribution code GPSD-3D for periodic systems composed of monodisperse spheres, by Martin Kröger et al., Computer Physics Communications (2024)
Flash-X-snia-stage: highly composable multiphysics software system that can be used to simulate physical phenomena in several scientific domains, by Dean Townsley et al. The Flash-X architecture has been redesigned to be compatible with increasingly heterogeneous hardware platforms.
gensaw: code associated with paper Efficient generation of self-avoiding, semiflexible rotational isomeric chain ensembles in bulk, in confined geometries, and on surfaces, by O. Weismantel et al., Computer Physics Communications (2022)
PyGeTe: implementation Fortran of the Zipoli & Curioni many-body GeTe potential optimised for Monte Carlo simulations in Python, by David Quigley
Single-particle IMage Processing Linux Engine (SIMPLE): package for analysis of cryogenic transmission electron microscopy (cryo-EM) movies of single-particles (Single-Particle Analysis, SPA), by Hans Elmlund et al.
v2qgt: provides an efficient tool for calculating the quantum geometric tensor (QGT) directly from DFT calculations, by yutqian. The code is based on VASPBERRY but includes important fixes and enhancements and extends functionality to support both 2D and 3D materials.
X-ray-induced Thermal And Nonthermal Transitions (XTANT-3): An associated paper is Electron-phonon coupling in metals at high electronic temperatures, by N. Medvedev and I. Milov, Phys. Rev. B. (2020)
Zoa Optical Analysis: cross-platform optical design and analysis tool, by jnez13. It is built on KDP-2 with the primary change being to migrate the UI from using a commercial GUI toolset to gtk4 via the gtk-fortran language binding, so that it can be built and run using open source software.
Quantum Chemistry and Electronic Structure
Atomic Energy NETwork (aenet): collection of tools for the construction and application of atomic interaction potentials based on artificial neural networks (ANN), by Nongnuch Artrith and Alexander Urban. The ænet code allows the accurate interpolation of structural energies, e.g., from electronic structure calculations, using ANNs. ænet-PyTorch is an extension of that code to allow GPU-support for the training process of ænet, substituting the train.x training step.
Behler-Parrinello neural NETwork potential (BPNET): implementation of machine learning potential construction, using modern Fortran for high-performance computation and Julia (under development) for flexible model training, by Yuki Nagai
b-spline-two-e: computes matrix elements for non-relativistic, two-electron atoms using B-spline orbitals, by Edvin Olofsson
nio: program for carrying out natural ionization orbital analysis, by Hrant P. Hratchian and Andrew Bovill
periodic-io: library to read and write most of the atomic file formats and convert between formats, by Moritz Gubler. Supported file formats are .ascii, .in (FHI-AIMS), .xyz, .cif, .gen (DFTB), .qe (QUANTUM-ESPRESSO), and .vasp POSCAR (vasp).
pseudopotential: modernized atomic configuration and pseudopotential generation code, associated with the paper Efficient pseudopotentials for plane-wave calculations, by Norm Troullier and José Luís Martins, Physical Review B (1991). Also cpw2000, a density functional theory pseudopotential plane-wave code.
standalone_noft: stand-alone version of the DoNOF code for running Reduced Density Matrix Functional Theory (RDMFT) and Natural Orbital Functional Theory (NOFT) calculations, by M. Rodriguez-Mayorga
Root Finding
FORTRAN-Roots: subroutines to find the roots of a single-valued function within a bounded interval, using a combination of Brent’s method, the secant method, and interpolation, and to find the real and complex roots of an nth-degree polynomial, by Bryan Durham
Special Functions
spherical_bessel_fortran: calculates the spherical Bessel function of first kind j_n(x) Formulas 10.1.2, 10.1.19 and 10.1.59 of Abramowitz and Stegun, SphericalBesselJ[n,x] of Mathematica, by José Luís Martins
Statistics
Elementary Data Analysis Toolkit (EDAT): functions for strings and to compute the correlation, covariance, variance, mean, sum (using accurate pairwise summation), subroutines for I/O, and a module of math constants from math.h, by Kosei Ohara
FJsample: jackknife resampling, with Python bindings, by Ryan Bignell
MCMC f90 library: do Markov chain Monte Carlo simulation from a posterior distribution of unknown model parameters defined by a likelihood function and prior, by mjlaine. Also MOdel ESTimation (Modest), a program package for parameter estimation of mechanistic mathematical models as well as for experimental design.
Strings
bstrith: provides procedures for arithmetic operations on binary numbers in strings, by Tomohiro Degawa
Fortran Tokenizer: basic tokenizer that allows users to easily customize its behavior by defining a function that receives a character(*), intent(in) :: token and returns .true. if the string received by the function is a valid token, by Ian Giestas Pauli
Time Series
CWT: calculates the Continuous Wavelet Transform of a signal using the Morlet and Mexican Hat mother wavelets, by Oscar Garcia-Cabrejo
GARCH: simulation and estimation of ARCH and GARCH processes, used to model the time-varying standard deviation (volatility) of asset returns, with conditional distributions such as the normal, Laplace, and Student t, by Beliavsky
nsmarkov-fortran: subroutines to construct Markov chain approximations of (non-stationary) AR(1) processes as described in the paper Markov-Chain Approximations for Life-Cycle Models" by Giulio Fella, Giovanni Gallipoli and Jutong Pan, Review of Economic Dynamics (2019)
Unit Testing
testdrive_util: provides procedures to improve the convenience of test-drive, by Tomohiro Degawa