GitHub - roverzon/MolGolem

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 11 Commits
src		src
testing-file		testing-file
.gitattributes		.gitattributes
.gitignore		.gitignore
C-C_dis_analysis_ver1.py		C-C_dis_analysis_ver1.py
NwChem_get_energy.py		NwChem_get_energy.py
README (2).txt		README (2).txt
README.txt		README.txt
Sol-Sol_dis_analysis_ver1.py		Sol-Sol_dis_analysis_ver1.py
Sol-Sol_dis_analysis_ver2.py		Sol-Sol_dis_analysis_ver2.py
Sol-Sol_dis_analysis_ver3.py		Sol-Sol_dis_analysis_ver3.py
Sol-Sol_dis_analysis_ver4.py		Sol-Sol_dis_analysis_ver4.py
analysis.py		analysis.py
calculate_HB.py		calculate_HB.py
chuck_cp2k_md_file.py		chuck_cp2k_md_file.py
cmd_file.txt		cmd_file.txt
collect_2.py		collect_2.py
fileBuild.py		fileBuild.py
file_match.py		file_match.py
geom_get.py		geom_get.py
geom_write.py		geom_write.py
get_energy_ver2.py		get_energy_ver2.py
hbond_analysis_ver1.py		hbond_analysis_ver1.py
hbond_analysis_ver2.py		hbond_analysis_ver2.py
hbond_analysis_ver3_PBC.py		hbond_analysis_ver3_PBC.py
hbond_analysis_ver3_PBC_1.py		hbond_analysis_ver3_PBC_1.py
hbond_analysis_ver4_PBC.py		hbond_analysis_ver4_PBC.py
infon_of_file.py		infon_of_file.py
interface.py		interface.py
org.py		org.py
path_produce.py		path_produce.py
plot.py		plot.py
read_test.py		read_test.py
test.py		test.py
test.txt		test.txt

Repository files navigation

This is the first memo about MolGolem project. 

The initiative of this project is to build a robust and project-oriented set of python tools to help handle 

and analyze computational chemistry rountine job. 

It will help computational chemist to do a better job and put much more attention on chemistry instead of programming.