./manage.py requestjobs sac pbe_u_paw_spinpol_opt_surf_vasp -p remove_atom --details='{"pseudo_dir": "/home/lungerja/pseudopotentials", "mounted_pseudo_dir": "/home/hojechun/jackie_potentials", "compute_platform": "engaging", "ldau_settings": "sac", "kpoints":[5,6,1], "npar": 1, "tasks_per_node": 64}' --settings=djangochem.settings.orgel -r hojechun --parentpks 458444304 458444320 458444321 458444322 458444323 458444324 458444325 458444326 458444327 452430898 452430909 460149368 460149400 452431004 262072995 262072996 262072999 262073000 452431015 262073002 262073003 262073004 262073005 262073006 262073007 262073008 262073009 262073010 262073011 453114033 262073014 262073015 262073016 262073017 262073018 262073019 262073020 262073022 262073023 262073024 262073025 262073034 262073035 262073036 262073037 262073038 262073039 262073040 452431052 262073042 262073043 262073044 262073047 262073048 262073057 262073069 262073071 262073076 452431093 415378692 415378693 415378694 415378695 415378696 415378697 262073098 262073101 415378703 415378704 415378705 415378706 415378707 415378708 415378709 415378710 415378711 415378712 415378713 262073114 415378714 415378715 415378717 415378718 415378719 415378720 415378721 415378722 262073124 415378724 415378725 415378726 262073141 453114175 453114181 453114182 262073168 262073170 453114240 452430731 453114271 453114272 453114273 452431016 415885743 415885744 415885745 415885746 415885747 452431017 415885749 458444214 452431018 458444234 458444252 458444266 458444284
./manage.py requestjobs sac pbe_u_paw_spinpol_es_surf_vasp -p pbe_u_paw_spinpol_opt_surf_vasp --details='{"pseudo_dir": "/home/lungerja/pseudopotentials", "mounted_pseudo_dir": "/home/hojechun/jackie_potentials", "compute_platform": "engaging", "ldau_settings": "sac", "kpoints":[7,9,1]}' --settings=djangochem.settings.orgel -r hojechun --parentpks 452091945 452091565 452091581 452091589 452091605 452091938 452091583 452091586 452091580 452091410 452091566 452091594 452092143 452096413 452095339 452091584 452091579 452091602 452091585 452091588 452091603 452091572 452091936 452091600 452092156 452091927 452091604 452091601 452091940 452091609 452091942 452091933 452092218 452091944 452091955 452092179 452096417 452092163 452092174 452092149 452092158 452091986 452095332 452095327 452092173 452092182 452091990 452095489 452092162 452092159 452091947 452092166 452091985 452094342 452092161 452092180 452095335 452092178 452094541 452096409 452091988 452092160 452092181 452091981 452091983 452092141 452092142 452091948 452091987 452091950 452095329 452092219 452095336 452095334 452091606 452091567 452095338 452095333 452092176 452091963 452095731 452091989 452091607 452095337 452091929 452096044 452092177 452091587 452091943 452091608 452091949 452091937 452091946
-p parentjobconfigname
./manage.py buildjobs sac ~/mnt/cluster/jobs/inbox -c pbe_u_paw_spinpol_es_surf_vasp -p engaging -r " hojechun" --settings djangochem.settings.orgel
./manage.py parsejobs sac ~/mnt/cluster/jobs/completed/ -c pbe_u_paw_spinpol_opt_surf_vasp --settings=djangochem.settings.orgel
python3.6 job_manager.py --job_filename job_engaging.sh --root=~/jobs
sshfs -o uid=1014,gid=1014 hojechun@eofe8.mit.edu:/home/lungerja/cluster/pseudopotentials/ /home/hojechun/jackie_potentials
sshfs -o uid=1014,gid=1014 hojechun@eofe8.mit.edu:/home/hojechun /home/hojechun/mnt/cluster
./manage.py addadsorbate sac -c pbe_u_paw_spinpol_opt_surf_vasp --species O --parent_config_name sac_enumeration --settings=djangochem.settings.orgel --parentpks 452091945 452091565 452091581 452091589 452091605 452091938 452091583 452091586 452091580 452091410 452091566 452091594 452092143 452096413 452095339 452091584 452091579 452091602 452091585 452091588 452091603 452091572 452091936 452091600 452092156 452091927 452091604 452091601 452091940 452091609 452091942 452091933 452092218 452091944 452091955 452092179 452096417 452092163 452092174 452092149 452092158 452091986 452095332 452095327 452092173 452092182 452091990 452095489 452092162 452092159 452091947 452092166 452091985 452094342 452092161 452092180 452095335 452092178 452094541 452096409 452091988 452092160 452092181 452091981 452091983 452092141 452092142 452091948 452091987 452091950 452095329 452092219 452095336 452095334 452091606 452091567 452095338 452095333 452092176 452091963 452095731 452091989 452091607 452095337 452091929 452096044 452092177 452091587 452091943 452091608 452091949 452091937 452091946
./manage.py addadsorbate sac -c pbe_u_paw_spinpol_opt_surf_vasp --species OH --parent_config_name sac_enumeration --settings=djangochem.settings.orgel --parentpks 452091945 452091565 452091581 452091589 452091605 452091938 452091583 452091586 452091580 452091410 452091566 452091594 452092143 452096413 452095339 452091584 452091579 452091602 452091585 452091588 452091603 452091572 452091936 452091600 452092156 452091927 452091604 452091601 452091940 452091609 452091942 452091933 452092218 452091944 452091955 452092179 452096417 452092163 452092174 452092149 452092158 452091986 452095332 452095327 452092173 452092182 452091990 452095489 452092162 452092159 452091947 452092166 452091985 452094342 452092161 452092180 452095335 452092178 452094541 452096409 452091988 452092160 452092181 452091981 452091983 452092141 452092142 452091948 452091987 452091950 452095329 452092219 452095336 452095334 452091606 452091567 452095338 452095333 452092176 452091963 452095731 452091989 452091607 452095337 452091929 452096044 452092177 452091587 452091943 452091608 452091949 452091937 452091946
./manage.py addadsorbate sac -c pbe_u_paw_spinpol_opt_surf_vasp --species OOH --parent_config_name sac_enumeration --settings=djangochem.settings.orgel --parentpks
./manage.py genbindingenergy sac -c pbe_u_paw_spinpol_opt_surf_vasp --settings=djangochem.settings.orgel --parent_config_name sac_enumeration
./manage.py requestjobs sac pbe_u_paw_spinpol_opt_surf_vasp -p add_adsorbate --details '{"pseudo_dir": "/TGM/Apps/VASP/POTCAR/2.POTPAW.PBE.54.RECOMMEND/", "mounted_pseudo_dir": "/home/hojechun/jackie_potentials", "compute_platform": "hans", "ldau_settings": "sac", "npar": 3, "kpoints":[5,6,1],"vasp_version": "5.4.4", "hans_details": {"p":"g5", "N": 3, "n": 32}}' --settings djangochem.settings.orgel -r hojechun --parentpks 458544394 458544395 458544396 458543860 458543861 458544244 458544245 458543858 458543859 458544242 458544243 458543863 458543864 458544247 458544248 458543868 458543869 458544252 458544253 458543978 458543984
./manage.py buildjobs sac ~/mnt/hans_hpc/jobs/inbox -c pbe_u_paw_spinpol_opt_surf_vasp -p hans --settings=djangochem.settings.orgel -r hojechun
./manage.py parsejobs sac ~/mnt/hans_hpc/jobs/completed/ -c pbe_u_paw_spinpol_opt_surf_vasp --settings=djangochem.settings.orgel
./manage.py requestjobs sac pbe_u_paw_spinpol_opt_vasp -p remove_atom --parentpks 272546370 272546379 272546371 272546372 272546377 272546373 272546374 272546376 272546375 -r hojechun --details='{"pseudo_dir": "/TGM/Apps/VASP/POTCAR/2.POTPAW.PBE.54.RECOMMEND/", "mounted_pseudo_dir": "/home/hojechun/jackie_potentials", "compute_platform": "hans", "ldau_settings": "sac", "npar": 3, "isif": 3, "kpoints":[11,11,11],"vasp_version": "5.4.4", "hans_details": {"p":"g1", "N": 3, "n": 16}}' --settings=djangochem.settings.orgel -r hojechun --parentpks
./manage.py buildjobs sac ~/mnt/hans_hpc/jobs/inbox -c pbe_u_paw_spinpol_opt_vasp -p hans -r hojechun --settings=djangochem.settings.orgel
./manage.py parsejobs sac ~/mnt/hans_hpc/jobs/completed/ -c pbe_u_paw_spinpol_opt_vasp --settings=djangochem.settings.orgel
./manage.py requestjobs oxides pbe_u_paw_spinpol_es_vasp -p pbe_u_paw_spinpol_opt_vasp --details='{"mounted_pseudo_dir": "/home/hjchun/mnt/potcar_vasp", "compute_platform": "hans", "ncore": 4, "node_number": 3, "core_number": 16, "ivdw": 11}' --settings=djangochem.settings.toy
./manage.py removeatom sac -c pbe_u_paw_spinpol_opt_surf_vasp --species Ti V Cr Mn Fe Co Ni Cu Zn --settings djangochem.settings.orgel --parentpks 412982931 412982952 452418158 458313099 453102775 458313100 453100719 453102343 453101396 458313098 458313102 415318209 415318212 415640078 458443537 458313104 458313101 453101718 452418157 460102244 415318517 415378686 415588149 415378689 409006378 415317458 415378688
./manage.py linksurfaces sac --settings=djangochem.settings.orgel
python active_learning.py --total_dataset data_cache/data_unlabelled_sac --model_path results/03-sac/z-paper/13round --dataset data_cache/1-sac-paper/sac_multifidelity_13round --get_data --save --plot --uncertainty_type bayesian --multifidelity
python active_learning.py --total_dataset data_cache/data_unlabelled_sac --model_path results/03-sac/z-paper/15round --dataset data_cache/1-sac-paper/sac_multifidelity_15round --uncertainty --multifidelity
python active_learning.py --total_dataset data_cache/1-sac-paper/sac_toal_sm8 --model_path results/03-sac/z-paper/16round --dataset data_cache/1-sac-paper/sac_multifidelity_16round --get_data --save --plot --uncertainty_type bayesian --multifidelity
python active_learning.py --total_dataset data_cache/1-sac-paper/sac_toal_sm8 --model_path results/03-sac/z-paper/16round --dataset data_cache/1-sac-paper/sac_multifidelity_16round --get_data --save --plot --uncertainty_type variance --multifidelity --num_u 100 --num_d 25
python active_learning.py --total_dataset data_cache/1-sac-paper/sac_multifidelity_15round --model_path results/03-sac/z-paper/random_2round --dataset data_cache/1-sac-paper/sac_multifidelity_random_2round --multifidelity --get_data --uncertainty_type random --save
python active_learning.py --total_dataset data_cache/data_unlabelled_sac --model_path results/03-sac/z-paper/random_1round --dataset data_cache/1-sac-paper/sac_multifidelity_random_1round --multifidelity --uncertainty
./manage.py requestjobs solelec crystal_md_m3gnet --parentpks 95 --settings djangochem.settings.toy --allow_dupes -p gen_hypothetical_struc --details '{"thermostat": "nose", "T_init":700}'
./manage.py buildjobs solelec -c crystal_md_m3gnet ~/mnt/hans_hpc/jobs/inbox --settings djangochem.settings.toy
./manage.py parsejobs solelec ~/jobs/completed -c crystal_md_m3gnet --settings djangochem.settings.toy