deepanshs / csdmpyLinks
The Core Scientific Dataset Model (CSDM): A versatile and light-weight file-format for scientific datasets.
☆17Updated last week
Alternatives and similar repositories for csdmpy
Users that are interested in csdmpy are comparing it to the libraries listed below
Sorting:
- plug-n-play black box optimizer for high-throughput computing☆51Updated 2 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆14Updated 3 years ago
- Shaded 😎 quantile plots☆12Updated 3 years ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆23Updated last year
- Library for Green’s function based electronic structure theory calculations☆26Updated 3 months ago
- Forge is the Python package to access data in the Materials Data Facility☆31Updated 3 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 4 years ago
- High throughput workflows and automation for HPC☆82Updated 2 months ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 3 weeks ago
- Library for calculating exact ligand cone angles☆13Updated 3 years ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆25Updated this week
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆31Updated last week
- Workflow management for signac-managed data spaces.☆48Updated last month
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Updated this week
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Updated 2 weeks ago
- Notebooks accompanying the paper on GPR in materials and molecules in Chemical Reviews 2020☆12Updated 4 years ago
- Modular computation tool chain library☆19Updated 3 weeks ago
- Python Interface to the Data and Learning Hub for Science☆28Updated 2 years ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆42Updated this week
- Compilation of libraries and applications made easy☆10Updated 5 months ago
- ☆11Updated last month
- Book on Chemical Reactions and Dynamical Systems☆14Updated 2 years ago
- Repo for a DOE HPC workflow training event☆13Updated 2 years ago
- Geometrical Counter-Poise Correction☆11Updated 9 months ago
- The MDF Connect Client is the Python client to easily submit datasets to MDF Connect.☆10Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 7 years ago