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Generation of diagrams like flowcharts or sequence diagrams from text in a similar manner as markdown
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
A debugging and profiling tool that can trace and visualize python code execution
Explainer for black box models that predict molecule properties
👻 Ghostty is a fast, feature-rich, and cross-platform terminal emulator that uses platform-native UI and GPU acceleration.
Python tool for converting files and office documents to Markdown.
Helper module for capturing git commit and tag information in your Fortran project
A Fortran linter, written in Rust and installable with Python.
sphuber / ADIS2023
Forked from materialdigital/ADIS2023Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.
A conda-smithy repository for aiidalab-widgets-base.
Curses based ASCII molecule viewer for terminals.
corinwagen / pymsym
Forked from mcodev31/libmsymmolecular point group symmetry lib
A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
An extremely fast Python package and project manager, written in Rust.
Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.
All pdfs of Victor Eijkhout's Art of HPC books and courses
AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF)
Master Python typing (type hints) with interactive online exercises!
Understanding Deep Learning - Simon J.D. Prince
Generate nice icons of molecules with a python script
Tools for performing electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM).
Some out-of-the-box hooks for pre-commit