Pinned Repositories
AaronTools
AaronTools
AaronTools.py
Python implementation of AaronTools
AutoGau
Automatically detect the error massages of Gaussian, modify the input file and re-submit the job until the task is normal terminated or the error cannot be solved
daglib
Directed Acyclic Graphs With Modern Fortran
deeplearningbook-chinese
Deep Learning Book Chinese Translation
dftbplus
DFTB+ general package for performing fast atomistic simulations
Gaudftb
Interface between Gaussian and DFTB+
gengjf
A script which transforms DFTB+ md-output-files(geo_end.xyz) to a series of Gaussian-input-files(.gjf file)
goptimizer
Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.
Similarity
Calculate the similarity between two vectors.
Feteya's Repositories
Feteya/Similarity
Calculate the similarity between two vectors.
Feteya/Gaudftb
Interface between Gaussian and DFTB+
Feteya/AaronTools
AaronTools
Feteya/AaronTools.py
Python implementation of AaronTools
Feteya/AutoGau
Automatically detect the error massages of Gaussian, modify the input file and re-submit the job until the task is normal terminated or the error cannot be solved
Feteya/daglib
Directed Acyclic Graphs With Modern Fortran
Feteya/deeplearningbook-chinese
Deep Learning Book Chinese Translation
Feteya/dftbplus
DFTB+ general package for performing fast atomistic simulations
Feteya/gengjf
A script which transforms DFTB+ md-output-files(geo_end.xyz) to a series of Gaussian-input-files(.gjf file)
Feteya/goptimizer
Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.
Feteya/match_gjf
match two structures saved as gjf format
Feteya/parse_fchk
A parser of .fchk file
Feteya/parse_SI_coordinate
parse_SI_coordinate
Feteya/PRML
PRML algorithms implemented in Python
Feteya/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format