pyiron / executorlibLinks
Up-scale python functions for high-performance computing (HPC)
☆53Updated last week
Alternatives and similar repositories for executorlib
Users that are interested in executorlib are comparing it to the libraries listed below
Sorting:
- jobflow is a library for writing computational workflows.☆112Updated last week
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆85Updated 5 months ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated last week
- The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifyi…☆22Updated last year
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆10Updated 4 years ago
- An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries☆22Updated last year
- NIST Interatomic Potential Repository property calculation tools☆24Updated 2 months ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆97Updated last month
- ☆29Updated last month
- Topological Analysis for Molecular Systems☆17Updated 6 years ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆17Updated 3 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆87Updated 2 weeks ago
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆16Updated 2 months ago
- High throughput workflows and automation for HPC☆83Updated 4 months ago
- DESPASITO: Determining Equilibrium State and Parametrization Application for SAFT, Intended for Thermodynamic Output☆20Updated 8 months ago
- Generate symmetrized force constants☆25Updated this week
- interacting Dynamic Electrons Approach☆28Updated 4 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆20Updated last year
- Library first implementation of the D3 dispersion correction☆71Updated 2 months ago
- Scripts to calculate elastic properties from a set of strained structures☆19Updated last year
- ☆44Updated 5 months ago
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- A real-space DFT code☆16Updated 4 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- Building blocks for scientific data pipelines☆43Updated last week
- On-the-fly generator of space-group irreducible representations☆56Updated last week
- Python framework for generating and validating pseudo potentials☆48Updated last year
- GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN☆64Updated 5 years ago
- Resources for teaching quantum chemistry courses in Bonn☆41Updated 3 months ago