DFT的matlab源代码-mof_screen:使用ASE/VASP的MOF的高通量DFT

[{"title":"（ 30 个子文件 916KB ） DFT的matlab源代码-mof_screen:使用ASE/VASP的MOF的高通量DFT","children":[{"title":"mof_screen-master","children":[{"title":"toc.png <span style='color:#111;'> 887.09KB </span>","children":null,"spread":false},{"title":"pymofscreen","children":[{"title":"default_calculators.py <span style='color:#111;'> 8.32KB </span>","children":null,"spread":false},{"title":"calc_swaps.py <span style='color:#111;'> 4.02KB </span>","children":null,"spread":false},{"title":"magmom_handler.py <span style='color:#111;'> 7.89KB </span>","children":null,"spread":false},{"title":"error_handler.py <span style='color:#111;'> 5.62KB </span>","children":null,"spread":false},{"title":"runner.py <span style='color:#111;'> 6.42KB </span>","children":null,"spread":false},{"title":"screen.py <span style='color:#111;'> 12.89KB </span>","children":null,"spread":false},{"title":"writers.py <span style='color:#111;'> 3.28KB </span>","children":null,"spread":false},{"title":"metal_types.py <span style='color:#111;'> 435B </span>","children":null,"spread":false},{"title":"screen_phases.py <span style='color:#111;'> 18.70KB </span>","children":null,"spread":false},{"title":"__init__.py <span style='color:#111;'> 0B </span>","children":null,"spread":false},{"title":"kpts_handler.py <span style='color:#111;'> 2.35KB </span>","children":null,"spread":false},{"title":"vtst_handler.py <span style='color:#111;'> 3.55KB </span>","children":null,"spread":false},{"title":"cif_handler.py <span style='color:#111;'> 1.76KB </span>","children":null,"spread":false},{"title":"janitor.py <span style='color:#111;'> 2.45KB </span>","children":null,"spread":false},{"title":"compute_environ.py <span style='color:#111;'> 2.82KB </span>","children":null,"spread":false}],"spread":false},{"title":"LICENSE <span style='color:#111;'> 1.05KB </span>","children":null,"spread":false},{"title":"requirements.txt <span style='color:#111;'> 69B </span>","children":null,"spread":false},{"title":"examples","children":[{"title":"volume_relaxation","children":[{"title":"mofpath","children":[{"title":"Fe-MOF74.cif <span style='color:#111;'> 6.94KB </span>","children":null,"spread":false},{"title":"AHOKIR01_clean_min.cif <span style='color:#111;'> 8.84KB </span>","children":null,"spread":false}],"spread":true},{"title":"runner","children":[{"title":"volume_relaxation.py <span style='color:#111;'> 410B </span>","children":null,"spread":false},{"title":"sub_screen.job <span style='color:#111;'> 157B </span>","children":null,"spread":false}],"spread":true}],"spread":true},{"title":"example_kpts.txt <span style='color:#111;'> 327B </span>","children":null,"spread":false},{"title":"ionic_relaxation","children":[{"title":"mofpath","children":[{"title":"Fe-MOF74.cif <span style='color:#111;'> 6.94KB </span>","children":null,"spread":false},{"title":"AHOKIR01_clean_min.cif <span style='color:#111;'> 8.84KB </span>","children":null,"spread":false}],"spread":true},{"title":"runner","children":[{"title":"sub_screen.job <span style='color:#111;'> 157B </span>","children":null,"spread":false},{"title":"ionic_relaxation.py <span style='color:#111;'> 410B </span>","children":null,"spread":false}],"spread":true}],"spread":true}],"spread":true},{"title":"setup.py <span style='color:#111;'> 392B </span>","children":null,"spread":false},{"title":".gitignore <span style='color:#111;'> 41B </span>","children":null,"spread":false},{"title":"README.md <span style='color:#111;'> 10.66KB </span>","children":null,"spread":false}],"spread":true}],"spread":true}]