GitHub - luoshu-zhang/gaus

Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
.idea		.idea
communicate		communicate
i-pi		i-pi
peslearn		peslearn
0.chk		0.chk
1.com		1.com
1.log		1.log
2.log		2.log
PES.dat		PES.dat
Test.FChk		Test.FChk
bash_md.slurm		bash_md.slurm
clear.sh		clear.sh
compute_energy.py		compute_energy.py
driver.py		driver.py
gauss_driver.py		gauss_driver.py
gen_input.py		gen_input.py
input.xml		input.xml
log		log
md.slurm		md.slurm
model.pt		model.pt
o2h.xyz		o2h.xyz
origin.py		origin.py
os		os
run.sh		run.sh
simulation.chk		simulation.chk
simulation.out		simulation.out
simulation.pos_0.xyz		simulation.pos_0.xyz
simulation.vel_0.xyz		simulation.vel_0.xyz
slurm-28862.out		slurm-28862.out
sys		sys
template.gjf		template.gjf
trans.txt		trans.txt