Pinned Repositories
boys
Multiple algorithms for calculating the Boys function
chargemol
2017-09-26 Linux source.
dipole_example_calculations
libresponse
A library for solving (linear) response equations in quantum chemistry
personal_scripts
Personal scripts, mostly for computational chemistry analysis.
pymolresponse
Molecular frequency-dependent response properties for arbitrary operators
qmspeedtest
Quantum Chemistry speed test
rchem
Ab initio quantum chemistry in Rust from scratch
cclib
Parsers and algorithms for computational chemistry logfiles
psi4numpy
Combining Psi4 and Numpy for education and development.
berquist's Repositories
berquist/rchem
Ab initio quantum chemistry in Rust from scratch
berquist/pymolresponse
Molecular frequency-dependent response properties for arbitrary operators
berquist/dotfiles
Personal configuration files for shell/program environments and emacs
berquist/cclib
Parsers and algorithms for computational chemistry logfiles
berquist/pyquante2
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
berquist/boys
Multiple algorithms for calculating the Boys function
berquist/avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
berquist/bessel-benchmarks
berquist/cclib-ci
cclib ci docker images
berquist/cclib-data
Computational chemistry logfiles used as regression tests by cclib.
berquist/DRAMsim3
DRAMsim3: a Cycle-accurate, Thermal-Capable DRAM Simulator
berquist/eg
berquist/Exdir.jl
Julia implementation of the Experimental Directory Structure (exdir) data format
berquist/gc64-hmcsim
Hybrid Memory Cube Simulation & Research Infrastructure
berquist/HighFive
HighFive - Header-only C++ HDF5 interface
berquist/HybridSim
Simulator of a memory controller to connect DRAMSim and FlashDIMMSim into one unified memory
berquist/modules
Modulefiles, usable by https://github.com/TACC/Lmod or http://modules.sourceforge.net/
berquist/ncompare
Compare the structure of two netCDF files at the command line
berquist/NVDIMMSim
A nonvolatile memory based DIMM simulator.
berquist/pyquante2-build-debugging
berquist/python_package_config
Personal config (like linting) files for Python projects
berquist/spack
A flexible package manager designed to support multiple versions, configurations, platforms, and compilers.
berquist/sst-build-conf
Scripts for configuring SST (core, elements) with different dependencies (Spack) and build systems (autotools, CMake)
berquist/sst-core
SST Structural Simulation Toolkit Parallel Discrete Event Core and Services
berquist/sst-sqe
SST Software Quality, Testing and Engineering Resources
berquist/StorageComparison.jl
berquist/test-issue-comment-api
berquist/test-push-to-other-repo
berquist/test-push-to-other-repo-target
berquist/try-python-platform