Library for structure prediction tools, that is compiled on top of BigDFT routines.

Module for performing Fermi Operator Expansions via Chebyshev Polynomials.

Complete suite of BigDFT for electronic structure calculation based on Daubechies wavelets.

BigDFT-atlab: library for ATomic related operations.

Subsection of files coming from ABINIT software package, to which BigDFT has been coupled since the early days. It handles different parts like symmetries, ewald corrections, PAW routines, density and potential mixing routines and some MD minimizers.

Python interface of BigDFT for electronic structure calculation based on Daubechies wavelets.

Library is intended to provide routines with a relatively simple interface for calculation of overlap, kinetic and 2,3 and 4 center Coulomb integrals over either Solid or Cubic Harmonics Gaussian basis sets.

Library for handling most common FORTRAN low-level operations, like memory managment, profiling routines, I/O operations. It also supports yaml output and parsing for fortran programs. It also provides wrappers routines to MPI and linear algebra operations. This library is intensively used in BigDFT packages.

Flexible real-space Poisson Solver based on Interpolating Scaling Functions. It constitutes a fundamental building block of BigDFT code, and it can also be used separately and linked to other codes.

Core components of BigDFT, an electronic structure calculation based on Daubechies wavelets.

Tangled blocks provide a nice way of exporting code into external files, acting as a fantastic agent to write literate dotfile configs. However, such dotfiles tend to be changed externally, sometimes for the worse and sometimes for the better. In the latter case it would be nice to be able to pull those external changes back into the original org src block it originated from.

This module allows you to export an org-file to an Ipython notebook. Python and R notebooks are currently supported. It is not currently possible to mix these languages.

Gyselalib++ is a collection of C++ components for writing gyrokinetic semi-lagrangian codes and similar as well as a collection of such codes.

fortls is a tool known as a language server that interfaces with your code editor (VS Code, Vim, etc.) to provide features like code completion, code navigation, hover messages, and many more.

Library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by a variety of programs.

Massively parallel library for computing the functions of sparse, Hermitian matrices based on polynomial expansions. For sufficiently sparse matrices, most of the matrix functions in NTPoly can be computed in linear time.

MadMPI benchmark contains the following benchmark series: - base send/recv benchmark, used for reference (mpi_bench_base); - communication/computation overlap benchmark (mpi_bench_overlap); - tag-matching performance with tags of posted receives in order and out of order (mpi_bench_reqs); - multi-threaded communications benchmark (mpi_bench_thread) // preliminary version, still incomplete. Benchmarks are point-to-point, running on two nodes. Collective operations are not benchmarked yet.

NewMadeleine is the fourth incarnation of the Madeleine communication library. The new architecture aims at enabling the use of a much wider range of communication flow optimization techniques. Its design is entirely modular: drivers and optimization strategies are dynamically loadable software components, allowing experimentations with multiple approaches or on multiple issues with regard to processing communication flows. The optimizing scheduler SchedOpt targets applications with irregular, multi-flow communication schemes such as found in the increasingly common application conglomerates made of multiple programming environments and coupled pieces of code, for instance. SchedOpt itself is easily extensible through the concepts of optimization strategies (what to optimize for, what the optimization goal is) expressed in terms of tactics (how to optimize to reach the optimization goal). Tactics themselves are made of basic communication flows operations such as packet merging or reordering. The communication library is fully multi-threaded through its close integration with PIOMan. It manages concurrent communication operations from multiple libraries and from multiple threads. Its MPI implementation Mad-MPI fully supports the MPI_THREAD_MULTIPLE multi-threading level.

Puk is the core of PadicoTM. It manages dynamically loadable modules, software components, and basic data structures (lists, vectors, hashtables, lock-free queues).

PadicoTM is composed of a core which provides a high-performance framework for networking and multi-threading, and services plugged into the core. High-performance communications and threads are obtained thanks to Marcel and Madeleine, provided by the PM2 software suite. The PadicoTM core aims at making the different services running at the same time run in a cooperative way rather than competitive.

Small library with routines to synchronize clocks over several nodes with MPI.

PadicoTM is composed of a core which provides a high-performance framework for networking and multi-threading, and services plugged into the core. High-performance communications and threads are obtained thanks to Marcel and Madeleine, provided by the PM2 software suite. The PadicoTM core aims at making the different services running at the same time run in a cooperative way rather than competitive.

PIOMan is an I/O event manager of the PM2 software suite. It ensures communication progression using available cores and hooks in thread scheduler. It guarantees good reactivity, asynchronous communication progression, and communication/computation overlap. PIOMan is closely integrated with the NewMadeleine communication library and PadicoTM. It works with three flavors of thread scheduling: no thread, pthread, and Marcel. The pthread flavor may be composed with various runtime systems such as OpenMP. PIOMan can be used standalone to bring low level asynchronous progression in a communication library, or more simply may be used through the NewMadeleine communication library and its companion MPI implementation called Mad-MPI supporting MPI_THREAD_MULTIPLE multi-threading level.

NewMadeleine is the fourth incarnation of the Madeleine communication library. The new architecture aims at enabling the use of a much wider range of communication flow optimization techniques. Its design is entirely modular: drivers and optimization strategies are dynamically loadable software components, allowing experimentations with multiple approaches or on multiple issues with regard to processing communication flows. The optimizing scheduler SchedOpt targets applications with irregular, multi-flow communication schemes such as found in the increasingly common application conglomerates made of multiple programming environments and coupled pieces of code, for instance. SchedOpt itself is easily extensible through the concepts of optimization strategies (what to optimize for, what the optimization goal is) expressed in terms of tactics (how to optimize to reach the optimization goal). Tactics themselves are made of basic communication flows operations such as packet merging or reordering. The communication library is fully multi-threaded through its close integration with PIOMan. It manages concurrent communication operations from multiple libraries and from multiple threads. Its MPI implementation Mad-MPI fully supports the MPI_THREAD_MULTIPLE multi-threading level.