aiida-lsmo
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LSMO calc functions and work chains
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aiida-lsmo
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Index
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A
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B
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C
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D
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E
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F
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G
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I
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L
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M
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N
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O
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Z
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__abstractmethods__ (aiida_lsmo.parsers.Cp2kAdvancedParser attribute)
(aiida_lsmo.parsers.Cp2kBsseParser attribute)
(aiida_lsmo.workchains.binding_site.BindingSiteWorkChain attribute)
(aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain attribute)
(aiida_lsmo.workchains.isotherm.IsothermWorkChain attribute)
(aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain attribute)
(aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain attribute)
(aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain attribute)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain attribute)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain attribute)
__module__ (aiida_lsmo.parsers.Cp2kAdvancedParser attribute)
(aiida_lsmo.parsers.Cp2kBsseParser attribute)
(aiida_lsmo.workchains.binding_site.BindingSiteWorkChain attribute)
(aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain attribute)
(aiida_lsmo.workchains.isotherm.IsothermWorkChain attribute)
(aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain attribute)
(aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain attribute)
(aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain attribute)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain attribute)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain attribute)
_abc_cache (aiida_lsmo.parsers.Cp2kAdvancedParser attribute)
(aiida_lsmo.parsers.Cp2kBsseParser attribute)
(aiida_lsmo.workchains.binding_site.BindingSiteWorkChain attribute)
(aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain attribute)
(aiida_lsmo.workchains.isotherm.IsothermWorkChain attribute)
(aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain attribute)
(aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain attribute)
(aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain attribute)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain attribute)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain attribute)
_abc_negative_cache (aiida_lsmo.parsers.Cp2kAdvancedParser attribute)
(aiida_lsmo.parsers.Cp2kBsseParser attribute)
(aiida_lsmo.workchains.binding_site.BindingSiteWorkChain attribute)
(aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain attribute)
(aiida_lsmo.workchains.isotherm.IsothermWorkChain attribute)
(aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain attribute)
(aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain attribute)
(aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain attribute)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain attribute)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain attribute)
_abc_negative_cache_version (aiida_lsmo.parsers.Cp2kAdvancedParser attribute)
(aiida_lsmo.parsers.Cp2kBsseParser attribute)
(aiida_lsmo.workchains.binding_site.BindingSiteWorkChain attribute)
(aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain attribute)
(aiida_lsmo.workchains.isotherm.IsothermWorkChain attribute)
(aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain attribute)
(aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain attribute)
(aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain attribute)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain attribute)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain attribute)
_abc_registry (aiida_lsmo.parsers.Cp2kAdvancedParser attribute)
(aiida_lsmo.parsers.Cp2kBsseParser attribute)
(aiida_lsmo.workchains.binding_site.BindingSiteWorkChain attribute)
(aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain attribute)
(aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain attribute)
(aiida_lsmo.workchains.isotherm.IsothermWorkChain attribute)
(aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain attribute)
(aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain attribute)
(aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain attribute)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain attribute)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain attribute)
_get_raspa_nvt_param() (aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain method)
_get_widom_param() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
_parse_stdout() (aiida_lsmo.parsers.Cp2kAdvancedParser method)
(aiida_lsmo.parsers.Cp2kBsseParser method)
_spec (aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain attribute)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain attribute)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain attribute)
_update_param_for_gcmc() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
A
aiida_cif_merge() (in module aiida_lsmo.utils.other_utilities)
aiida_dict_merge() (in module aiida_lsmo.utils.other_utilities)
aiida_lsmo
module
aiida_lsmo.calcfunctions
module
aiida_lsmo.calcfunctions.ff_builder_module
module
aiida_lsmo.calcfunctions.selectivity
module
aiida_lsmo.calcfunctions.working_cap
module
aiida_lsmo.calcfunctions.wrappers
module
aiida_lsmo.parsers
module
aiida_lsmo.parsers.parser_functions
module
aiida_lsmo.utils
module
aiida_lsmo.utils.cp2k_utils
module
aiida_lsmo.utils.multiply_unitcell
module
aiida_lsmo.utils.other_utilities
module
aiida_lsmo.workchains
module
aiida_lsmo.workchains.binding_site
module
aiida_lsmo.workchains.cp2k_binding_energy
module
aiida_lsmo.workchains.cp2k_multistage
module
aiida_lsmo.workchains.cp2k_multistage_ddec
module
aiida_lsmo.workchains.isotherm
module
aiida_lsmo.workchains.isotherm_calc_pe
module
aiida_lsmo.workchains.isotherm_multi_temp
module
aiida_lsmo.workchains.nanoporous_screening_1
module
aiida_lsmo.workchains.sim_annealing
module
aiida_lsmo.workchains.zeopp_multistage_ddec
module
aiida_structure_merge() (in module aiida_lsmo.utils.other_utilities)
ase_cells_are_similar() (in module aiida_lsmo.utils.other_utilities)
B
BindingSiteWorkChain (class in aiida_lsmo.workchains.binding_site)
C
calc_ch4_working_cap() (in module aiida_lsmo.calcfunctions.working_cap)
calc_co2_parasitic_energy() (in module aiida_lsmo.calcfunctions.wrappers)
calc_h2_working_cap() (in module aiida_lsmo.calcfunctions.working_cap)
calc_o2_working_cap() (in module aiida_lsmo.calcfunctions.working_cap)
calc_selectivity() (in module aiida_lsmo.calcfunctions.selectivity)
check_resize_unit_cell() (in module aiida_lsmo.utils.multiply_unitcell)
check_resize_unit_cell_legacy() (in module aiida_lsmo.utils.multiply_unitcell)
choose_pressure_points() (in module aiida_lsmo.workchains.isotherm)
collect_isotherms() (aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain method)
Cp2kAdvancedParser (class in aiida_lsmo.parsers)
Cp2kBindingEnergyWorkChain (class in aiida_lsmo.workchains.cp2k_binding_energy)
Cp2kBsseParser (class in aiida_lsmo.parsers)
Cp2kMultistageDdecWorkChain (class in aiida_lsmo.workchains.cp2k_multistage_ddec)
Cp2kMultistageWorkChain (class in aiida_lsmo.workchains.cp2k_multistage)
D
define() (aiida_lsmo.workchains.binding_site.BindingSiteWorkChain class method)
(aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain class method)
(aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain class method)
(aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain class method)
(aiida_lsmo.workchains.isotherm.IsothermWorkChain class method)
(aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain class method)
(aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain class method)
(aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain class method)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain class method)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain class method)
dict_merge() (in module aiida_lsmo.utils.other_utilities)
E
extract_results() (in module aiida_lsmo.workchains.cp2k_multistage)
F
ff_builder() (in module aiida_lsmo.calcfunctions.ff_builder_module)
G
get_atomic_radii() (in module aiida_lsmo.workchains.isotherm)
get_bsse_section() (in module aiida_lsmo.utils.cp2k_utils)
get_cif_from_structure() (in module aiida_lsmo.utils.other_utilities)
get_ff_parameters() (in module aiida_lsmo.workchains.isotherm)
(in module aiida_lsmo.workchains.sim_annealing)
get_geometric_dict() (in module aiida_lsmo.workchains.isotherm)
get_input_multiplicity() (in module aiida_lsmo.utils.cp2k_utils)
get_kinds_section() (in module aiida_lsmo.utils.cp2k_utils)
get_kinds_with_ghost_section() (in module aiida_lsmo.utils.cp2k_utils)
get_loaded_molecule() (in module aiida_lsmo.workchains.cp2k_binding_energy)
get_molec_uc_to_mg_g() (in module aiida_lsmo.calcfunctions.working_cap)
get_molecule_dict() (in module aiida_lsmo.workchains.isotherm)
(in module aiida_lsmo.workchains.sim_annealing)
get_molecule_from_restart_file() (in module aiida_lsmo.workchains.sim_annealing)
get_output_parameters() (in module aiida_lsmo.workchains.cp2k_binding_energy)
(in module aiida_lsmo.workchains.isotherm)
(in module aiida_lsmo.workchains.isotherm_multi_temp)
(in module aiida_lsmo.workchains.sim_annealing)
get_parameters_singletemp() (in module aiida_lsmo.workchains.isotherm_multi_temp)
get_structure_from_cif() (in module aiida_lsmo.utils.other_utilities)
get_zeopp_parameters() (in module aiida_lsmo.workchains.isotherm)
I
include_node() (in module aiida_lsmo.workchains.nanoporous_screening_1)
include_results_wc1() (aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain method)
include_results_wc2() (aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain method)
init_raspa_gcmc() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
inspect_and_update_settings_geo_opt() (aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain method)
inspect_and_update_settings_stage0() (aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain method)
inspect_and_update_stage() (aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain method)
IsothermCalcPEWorkChain (class in aiida_lsmo.workchains.isotherm_calc_pe)
IsothermMultiTempWorkChain (class in aiida_lsmo.workchains.isotherm_multi_temp)
IsothermWorkChain (class in aiida_lsmo.workchains.isotherm)
L
load_yaml() (in module aiida_lsmo.calcfunctions.ff_builder_module)
(in module aiida_lsmo.workchains.sim_annealing)
M
make_group() (aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain method)
mix_molecule_ff() (in module aiida_lsmo.calcfunctions.ff_builder_module)
module
aiida_lsmo
aiida_lsmo.calcfunctions
aiida_lsmo.calcfunctions.ff_builder_module
aiida_lsmo.calcfunctions.selectivity
aiida_lsmo.calcfunctions.working_cap
aiida_lsmo.calcfunctions.wrappers
aiida_lsmo.parsers
aiida_lsmo.parsers.parser_functions
aiida_lsmo.utils
aiida_lsmo.utils.cp2k_utils
aiida_lsmo.utils.multiply_unitcell
aiida_lsmo.utils.other_utilities
aiida_lsmo.workchains
aiida_lsmo.workchains.binding_site
aiida_lsmo.workchains.cp2k_binding_energy
aiida_lsmo.workchains.cp2k_multistage
aiida_lsmo.workchains.cp2k_multistage_ddec
aiida_lsmo.workchains.isotherm
aiida_lsmo.workchains.isotherm_calc_pe
aiida_lsmo.workchains.isotherm_multi_temp
aiida_lsmo.workchains.nanoporous_screening_1
aiida_lsmo.workchains.sim_annealing
aiida_lsmo.workchains.zeopp_multistage_ddec
N
NanoporousScreening1WorkChain (class in aiida_lsmo.workchains.nanoporous_screening_1)
O
ot_has_small_bandgap() (in module aiida_lsmo.utils.cp2k_utils)
P
parse_cp2k_output_advanced() (in module aiida_lsmo.parsers.parser_functions)
parse_cp2k_output_bsse() (in module aiida_lsmo.parsers.parser_functions)
R
render_ff_def() (in module aiida_lsmo.calcfunctions.ff_builder_module)
render_ff_mixing_def() (in module aiida_lsmo.calcfunctions.ff_builder_module)
render_molecule_def() (in module aiida_lsmo.calcfunctions.ff_builder_module)
render_pseudo_atoms_def() (in module aiida_lsmo.calcfunctions.ff_builder_module)
resize_unit_cell() (in module aiida_lsmo.utils.multiply_unitcell)
results() (aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain method)
(aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain method)
return_output_parameters() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
return_results() (aiida_lsmo.workchains.binding_site.BindingSiteWorkChain method)
(aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain method)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain method)
(aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain method)
run_bsse() (aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain method)
run_calcpe() (aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain method)
run_cp2k_binding_energy() (aiida_lsmo.workchains.binding_site.BindingSiteWorkChain method)
run_cp2kddec() (aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain method)
run_cp2kmultistage() (aiida_lsmo.workchains.cp2k_multistage_ddec.Cp2kMultistageDdecWorkChain method)
run_geo_opt() (aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain method)
run_geometric() (aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain method)
run_isotherms() (aiida_lsmo.workchains.isotherm_calc_pe.IsothermCalcPEWorkChain method)
(aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain method)
run_multistageddec() (aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain method)
run_raspa_gcmc() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
run_raspa_min() (aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain method)
run_raspa_nvt() (aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain method)
run_raspa_widom() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
run_sim_annealing() (aiida_lsmo.workchains.binding_site.BindingSiteWorkChain method)
run_stage() (aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain method)
run_wc1() (aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain method)
run_wc2() (aiida_lsmo.workchains.nanoporous_screening_1.NanoporousScreening1WorkChain method)
run_zeopp() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
run_zeopp_after() (aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain method)
run_zeopp_before() (aiida_lsmo.workchains.zeopp_multistage_ddec.ZeoppMultistageDdecWorkChain method)
S
setup() (aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain method)
(aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
(aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain method)
setup_multistage() (aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain method)
should_continue() (aiida_lsmo.workchains.isotherm_multi_temp.IsothermMultiTempWorkChain method)
should_run_another_gcmc() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
should_run_gcmc() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
should_run_geo_opt() (aiida_lsmo.workchains.cp2k_binding_energy.Cp2kBindingEnergyWorkChain method)
should_run_nvt() (aiida_lsmo.workchains.sim_annealing.SimAnnealingWorkChain method)
should_run_stage() (aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain method)
should_run_stage0() (aiida_lsmo.workchains.cp2k_multistage.Cp2kMultistageWorkChain method)
should_run_widom() (aiida_lsmo.workchains.isotherm.IsothermWorkChain method)
SimAnnealingWorkChain (class in aiida_lsmo.workchains.sim_annealing)
string_to_singlefiledata() (in module aiida_lsmo.calcfunctions.ff_builder_module)
Z
ZeoppMultistageDdecWorkChain (class in aiida_lsmo.workchains.zeopp_multistage_ddec)
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