Pinned Repositories
analyze_SG_of_each_V_from_EOS
ase
Qsnake package for ASE
benchmark_CI-CII
Common_Tangent
EOS_2_phonons
PDOS_and_freqs
QHA
Implementing the quasi-harmonic approximation in 3D
QHA_2D
A lattice dynamics quasi-harmonic approximation implementation towards the determination of temperature-pressure phase diagrams in the solid state.
search_neg_freqs
supercell_generator
DavidCdeB's Repositories
DavidCdeB/Common_Tangent
DavidCdeB/EOS_2_phonons
DavidCdeB/QHA
Implementing the quasi-harmonic approximation in 3D
DavidCdeB/QHA_2D
A lattice dynamics quasi-harmonic approximation implementation towards the determination of temperature-pressure phase diagrams in the solid state.
DavidCdeB/PDOS_and_freqs
DavidCdeB/search_neg_freqs
DavidCdeB/supercell_generator
DavidCdeB/analyze_SG_of_each_V_from_EOS
DavidCdeB/ChemReact
DavidCdeB/Common_Tangent_oldie
DavidCdeB/ENTROPY_PDOS
DavidCdeB/Eos_2_Phonons_oldie
An EOS calculation contains the constant volume optimization of a cell at different X volumes. This program allows you to generate X input files for a Phonon calculation
DavidCdeB/EV_to_EV_perFU
Converts a given Energy and volume table to Energy and Volume per F unit
DavidCdeB/Files
DavidCdeB/gmx_solvate
Files to reproduce gmx_solvate -maxsol issue
DavidCdeB/H-bonds
DavidCdeB/hesther.github.io
DavidCdeB/InTerSect
DavidCdeB/markdown-toc
Generate a markdown TOC (table of contents) for a README or any markdown files, using remarkable. Used by assemble, verb, and lots of other projects on GitHub. API and CLI.
DavidCdeB/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
DavidCdeB/PHASE_BOUNDARIES_IMPROVED
DavidCdeB/Pipulate
There once was a Sad SEO who did just what VENDORS COULD SHOW. He installed Anaconda for a new kind of Pandas; and now makes incredibly custom-tailored auto-updating Dashboards in Google Sheets.
DavidCdeB/QHA_2D_from_qha_routine
DavidCdeB/QHA_3D
DavidCdeB/QHA_step_clean
DavidCdeB/surf
Curve defined by the intersection between two scattered point z(x,y) surfaces, when the y-points are unevenly spaced
DavidCdeB/Transformation_matrix
DavidCdeB/Trial
DavidCdeB/Useful_substitution_deletion_commands
DavidCdeB/vmd-newcartoon-problem