GitHub - ColdSnaap/ssrigid: Structure search with rigid and symmetry

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Structure search with rigid and symmetry

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Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
.github/workflows		.github/workflows
SymTest		SymTest
__pycache__		__pycache__
back_up		back_up
input_file		input_file
log_file		log_file
output		output
relax		relax
trail		trail
.DS_Store		.DS_Store
POSCAR		POSCAR
casecount.py		casecount.py
cellcheck.py		cellcheck.py
firstrelax.py		firstrelax.py
forcejump.py		forcejump.py
functions.py		functions.py
interprocess.py		interprocess.py
mc.py		mc.py
metropolis.py		metropolis.py
note.py		note.py
randommove.py		randommove.py
read_input.py		read_input.py
readme		readme
rigid.py		rigid.py
scale.py		scale.py
sim_initializer.py		sim_initializer.py
structureupdate.py		structureupdate.py
sym_information		sym_information
symdata.py		symdata.py
test copy 2.py		test copy 2.py
test copy.py		test copy.py
test.py		test.py
vasp2.sub		vasp2.sub

Repository files navigation

before start a new search 
check

input
-------------------------
sym_no
rigid_type 
compound_rigid
compound_sinlge_atom
ratio
bond
--------------------------

add new rigid_type
--------------------------