feteya Goto Github PK
Type: User
feteya's Projects
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.
match_gjf
match two structures saved as gjf format
parse_fchk
A parser of .fchk file
parse_si_coordinate
parse_SI_coordinate
prml
PRML algorithms implemented in Python
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
similarity
Calculate the similarity between two vectors.
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