Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists by jamesETsmith
A curated list of projects in awesome lists by jamesETsmith .
https://github.com/jamesetsmith/2022_simons_collab_pyscf_workshop
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
colab-notebook jupyter-notebook pyscf python quantum quantum-chemistry
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/hci_nuc_gradients
Scripts and input files for generating the data in the HCI gradients paper.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/msanalysis
Python Tools for Mass Spec. Analysis
mass-spectrometry matplotlib mzxml python scipy
Last synced: 31 Oct 2024
https://github.com/jamesETsmith/pybind11_numpy
A sandbox for me to practice passing NumPy arrays back and forth to C++ with pybind11.
Last synced: 04 Aug 2024
https://github.com/jamesetsmith/pybind11_numpy
A sandbox for me to practice passing NumPy arrays back and forth to C++ with pybind11.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/fri-cc
Fast-randomized iteration for coupled cluster.
electronic-structure pyscf quantum-chemistry
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/conda_envs
A bare bones repo for storing all of the conda env files I use
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/spmv_benchmark
A benchmark of sparse matrix dense vector multiplication in C++ using homebuilt and pre-packaged methods.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/quantum_chem_julia
quantum chemistry methods in julia built on top of pyscf
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/ppix_final
NEVPT2 Calculations on Protoporphyrin IX
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/2022_06_17_pyscf_intro
pyscf python quantum-chemistry
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/pyscf_benchmark
A set of tools and examples to benchmark PySCF
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/2021_09_24_pyscf_overview_talk
A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/misc-programs
Used to store small programs used with Dice and PySCF
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/gb_test_framework
A sandbox for implementing a test framework for GraphBLAS.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/greensfunction
Green's functions using PySCF
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/molecule_library
A place to collect interesting molecular structure, mostly for use in reveal.js-based presentations.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/algorithm_practice
Implementation and testing of algorithms, mostly from "The Algorithm Design Manual 2nd Ed." by Steven S. Skiena.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/build_scripts
Build Scripts for Mac and Linux
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/parallel_examples
A set of parallel program examples in C++
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/2021-06-16-pybind11
A fake carpentries-style workshop on pybind11
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/cantherm
Python based software to calculate thermodynamic properties of molecules and rate coefficients of reactions.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/cookiecutter-cms-pycpp
A cookiecutter template for a mixed Python and C++ project
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/2023-06-15-cmake-intro
A very brief and practical intro to CMake
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/jctc-11-5468
Calculations for the HCISCF Paper (JCTC 2017)
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/sorting_sandbox
A collection of different sorting methods and sorting benchmarks.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/pyscf_v2_docs.github.io
A temporary location for PySCF v2.0 documentation.
Last synced: 31 Oct 2024
https://github.com/jamesetsmith/rmat_generator
Random matrix generator using RMAT algorithm
Last synced: 31 Oct 2024