• TREX Center of Excellence
  
• ERC PTEROSOR
  

If you need to write a data management plan (DMP), you can use
this one as an example: https://github.com/scemama/dmp-template.git

• QMCkl : Quantum Monte Carlo kernel library
  
• TREXIO : TREX Input/Output library and format
  
• Quantum Package : A programming environment for wave function methods.
  
• QMC=Chem : Quantum Monte Carlo for Chemistry
  
• QCaml : Quantum chemistry with OCaml
  
• IRPF90 : Fortran pre-processor helping the development of large scientific codes
  
• EZFIO : Easy Fortran I/O library generator
  
• F77_ZMQ : Fortran77 binding for the ZeroMQ communication library.
  

Visit this page

• TREXIO: an open-source file format and library for quantum chemical data
  30/06/2025, ReLibQC, Helsinki.
  
• Developing libraries to increase performance, interoperability and reproducibility
  29/11/2024, Theory Days, Toulouse.
  
• Selected configuration interaction using a transcorrelated Hamiltonian
  09/10/2024, Journées Théorie, Modélisation et Simulations - JTMS 2024, Toulouse.
  
• QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes
  05/02/2024, Bridging Quantum Monte Carlo and High-Performance Simulations, Esch-sur-Alzette.
  doi:10.5281/zenodo.10622933
  
• QCaml: Chimie quantique avec OCaml
  27/06/2023, 3rd OCaml Meetup, Toulouse.
  
• The TREXIO file format and library
  5/04/2023, Emerging excited-state methods in electronic structure, Toulouse.
  doi:10.5281/zenodo.7804737
  
• Utilisation d'OCaml dans le contexte du HPC
  17/01/2023, 2nd OCaml Meetup, Toulouse.
  
• The TREXIO file format and library
  8/06/2022, 10th OpenMolcas Developers' Workshop, online. Watch video
  doi:10.5281/zenodo.6624127
  
• Diffusion Monte Carlo with range-separated DFT/CIPSI trial wave functions
  19/12/2021, Pacifichem 2021, online.
  doi:10.5281/zenodo.5792161
  
• Libraries developed in the TREX CoE
  20/10/2021, INRIA Bordeaux.
  
• TREX: an innovative view of HPC usage applied to QMC simulations
  2/07/2021, ISC2021 virtual PRACE booth, online.
  doi:10.5281/zenodo.5061984
  
• Library development within TREX
  21/04/2021, A. Grüneis group meeting, online.
  doi:10.5281/zenodo.4708403
  
• Guidelines for improving the performance of computer programs
  16/04/2021, Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille, online
  doi:10.5281/zenodo.4696165
  
• Important aglorithms for CIPSI
  14/12/2020 Special many-body discussion on zoom, online.
  doi:10.5281/zenodo.4321272
  
• Software development strategy in the TREX Center of Excellence
  18/06/2020 CECAM Workshop : The importance of being H.P.C. Earnest, online. Watch video
  doi:10.5281/zenodo.4321301
  
• A quantum chemistry calculation distributed among computing facilities with Quantum Package
  10/10/2019 Journées des Calculs et de données, Toulouse. Watch video
  doi:10.5281/zenodo.4321326
  
• Some applications of dressing to configuration interaction matrices
  03/09/2019 Computation and understanding in molecular science, Toulouse.
  
• Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
  12/06/2019 Rencontres Prospectives RFCT 2019 : "Modélisations multi-échelle", Nantes
  
• Extreme accuracy for benchmark systems
  25/04/2019 CECAM Workshop Microscopic simulations: forecasting the next two decades, Toulouse
  
• Development in wave function methods made easy with IRPF90 and the Quantum Package
  07/02/2019 Virtual Winter School on Computational Chemistry Watch video
  
• Chimie quantique vs machines parallèles
  11/10/2018 RCTF, Toulouse
  
• QMC=Chem : Vectorisation efficace sur processeurs scalaires
  21/09/2017 CALMIP, Toulouse
  
• QMC with large trial wave functions
  19/07/2017 TSRC, Telluride, USA
  
• IRPF90: A Fortran code generator for HPC
  13/07/2017 ALCF, Argonne, USA
  
• Accelerated MR-PT2 with a Hybrid Stochastic/Deterministic Algorithm
  22/05/2017 CECAM Theoretical Chemistry for Extended Systems, Toulouse
  
• Development in wave function methods made easy with IRPF90 and the Quantum Package
  23/03/2016 SRSMC, Nancy
  
• QMC with very large multideterminant expansions
  18/12/2015 Pacifichem QMC symposium, Honolulu
  
• Chimie quantique et parallélisme massif
  6/11/2015 Réunion TouCAM, Toulouse
  
• Retour sur le cloud Challenge France Grilles
  5/11/2015 Journées SUCCES, Paris Watch video
  
• ZeroMQ for massively parallel codes
  8/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
  
• IRPF90 : a Fortran code generator for HPC
  7/10/2015 Centre for Theoretical and Computational Chemistry, Oslo
  
• A convenient solution to the multiple parentage problem: test of a MRCC method and prospects
  8/7/2015 Reunion du GDR Correl, Marseille
  
• Quantum chemistry in the Cloud
  2/7/2015 JDev 2015, Bordeaux Watch video
  
• IRPF90 : a Fortran code generator for HPC
  2/7/2015 JDev 2015, Bordeaux Watch video
  
• Chimie quantique et parallélisme massif
  13/3/2015 discussion meeting CECAM-Fr-IdF "Développement de codes de chimie théorique dans un environnement HPC", Orsay
  
• IRPF90 : a Fortran code generator for HPC
  3/2/2015 HPC Knowledge Portal meeting, Barcelona Watch video
  
• IRPF90 : a Fortran code generator for HPC
  25/10/2014 Conférence Python PyConFr, Lyon Watch video
  
• Un algorithme permettant de traiter plus d’un million d’atomes en chimie quantique
  30/9/2014 Maison de la simulation de l'Université de Reims Champagne-Ardenne
  
• Millions of atoms in DFTB
  23/1/2014 CECAM Workshop on two-dimensional inorganic materials, EPFL, Lausanne (Switzerland)
  
• Un million d'atomes en chimie quantique
  20/9/2013 Journée Mésochallenges Equip@Meso, IHP, Paris
  
• A fast Sparse SCF implementation: Application to DFTB
  25/6/2013 CECAM deMon Workshop, LCC, Toulouse
  
• Software optimization for petaflops/s scale Quantum Monte Carlo simulations
  4/12/2012 Maison de la simulation, Saclay
  
• Implémentation de simulations QMC massivement parallèles pour la chimie: Du laboratoire aux calculateurs pétaflopiques en passant par les mésocentres
  18/10/2012 Journée scientifique Equip@Meso, Strasbourg, Watch video
  
• QMC=Chem: a quantum Monte Carlo program for large-scale simulations in chemistry at the petascale level and beyond
  18/07/2012 10th International Meeting on High-Performance Computing for Computational Science (VECPAR 2012), Kobe (Japan)
  
• Quantum Monte Carlo simulations in chemistry at the petascale level and beyond
  28/06/2012 Forum Teratec, Ecole Polytechnique, Palaisau
  
• Quantum Monte Carlo simulations for Alzheimer’s disease on the Curie machine : Efficient strategies for extreme parallelism onpetascale platforms and beyond
  19/06/2012 International Supercomputing Conference, Intel Theater, Hamburg (Germany)
  
• Interprétation des liaisons chimiques à partir de fonctions d'ondes de grande précision
  15/06/2012 Laboratoire de Chimie de Coordination, Toulouse
  
• Gestion de clusters de calcul avec Rocks
  26/4/2012 Réunion Capitoul, Toulouse
  
• Quantum chemistry towards exascale with QMC=Chem
  17/11/2011 1000 x 0 = 0. Single-node optimisation does matter, Supercomputing conference 2011, Seattle (USA)
  
• QMC=Chem, a massively parallel Quantum Monte Carlo program
  27/04/2011 CEA, Bruyères-le-Chatel
  
• Localisation de paires d'électrons avec la fonction EPLF
  16/02/2011 LCC, Toulouse
  
• Localizing electron pairs with the Electron Pair Localization Function
  26/06/2010 20 Years ELF, Paris
  
• Large scale QMC calculations on the EGEE grid
  14/05/2010 INGRID 2010, Poznan (Poland)
  
• Valorisation et diffusion des logiciels de chimie quantique
  16/12/2009 IRSAMC, Toulouse
  
• Présentation de l'outil IRPF90
  13/11/2008 IRSAMC, Toulouse
  
• Programmation facile et robuste en Fortran: Présentation de l'outil IRPF90
  21/05/2008 LCT, Paris
  
• Version 1.0 de la bibliothèque Q5Cost
  20/11/2008 IRSAMC, Toulouse
  
• Version 1.0 of the Q5Cost library
  30/06/2008 ICCSA, Perugia (Italy)
  
• Description probabiliste de la liaison chimique
  12/07/2006 RCTF, Nancy
  
• Amélioration de l'échantillonnage en QMC
  09/02/2006 INRIA, Rocquencourt
  
• MCSCF en presence d'un facteur de corrélation de Jastrow
  15/04/2005 IRSAMC, Toulouse