VASP Input#

nexus.vasp_input.remove_comment(sval)[source]#

nexus.vasp_input.expand_array(sval)[source]#

nexus.vasp_input.read_int(sval)[source]#

nexus.vasp_input.read_real(sval)[source]#

nexus.vasp_input.read_bool(sval)[source]#

nexus.vasp_input.read_string(sval)[source]#

nexus.vasp_input.read_int_array(sval)[source]#

nexus.vasp_input.read_real_array(sval)[source]#

nexus.vasp_input.read_bool_array(sval)[source]#

nexus.vasp_input.write_int(v)[source]#

nexus.vasp_input.write_real(v)[source]#

nexus.vasp_input.write_bool(v)[source]#

nexus.vasp_input.write_string(v)[source]#

nexus.vasp_input.equality(a, b)[source]#

nexus.vasp_input.real_equality(a, b)[source]#

nexus.vasp_input.render_bool(v)[source]#

nexus.vasp_input.write_array(arr, same=<function equality>, render=<class 'str'>, max_repeat=3)[source]#

nexus.vasp_input.write_int_array(a)[source]#

nexus.vasp_input.write_real_array(a)[source]#

nexus.vasp_input.write_bool_array(a)[source]#

nexus.vasp_input.assign_bool(v)[source]#

nexus.vasp_input.assign_string(v)[source]#

nexus.vasp_input.assign_int_array(a)[source]#

nexus.vasp_input.assign_real_array(a)[source]#

nexus.vasp_input.assign_bool_array(a)[source]#

nexus.vasp_input.vasp_to_nexus_elem(elem, elem_count)[source]#

class nexus.vasp_input.Vobj(*vars, **kwargs)[source]#

Bases: DevBase

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

get_path(filepath)[source]#

class nexus.vasp_input.VFile(filepath=None)[source]#

Bases: Vobj

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
random_key
read
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

read(filepath)[source]#

write(filepath=None)[source]#

read_text(text, filepath='')[source]#

write_text(filepath='')[source]#

remove_comment(line)[source]#

preprocess_multiline_strings(text)[source]#

class nexus.vasp_input.VKeywordFile(filepath=None)[source]#

Bases: VFile

Attributes:

keyword_classification

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_consistency
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
print_current_keyword_differences
random_key
read
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

keyword_classification = None#

classmethod class_init()[source]#

classmethod check_consistency()[source]#

classmethod print_current_keyword_differences(current_keywords)[source]#

read_text(text, filepath='')[source]#

write_text(filepath='')[source]#

assign(**values)[source]#

class nexus.vasp_input.VFormattedFile(filepath=None)[source]#

Bases: VFile

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_empty
items
join
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
random_key
read
read_lines
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

read_lines(text, remove_empty=False)[source]#

join(lines, first_line, last_line)[source]#

is_empty(lines, start=None, end=None)[source]#

class nexus.vasp_input.Incar(filepath=None)[source]#

Bases: VKeywordFile

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_consistency
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
print_current_keyword_differences
random_key
read
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

unsupported = {}#

broken_docs = {'dmft_basis', 'lkpoints_wan', 'nomega_dump'}#

ints = {'antires', 'apaco', 'ch_nedos', 'cll', 'cln', 'clnt', 'elmin', 'exxoep', 'findiff', 'fockcorr', 'hflmax', 'hflmaxf', 'hills_bin', 'i_constrained_m', 'ialgo', 'ibrion', 'ichain', 'icharg', 'ichibare', 'icorelevel', 'idipol', 'iepsilon', 'igpar', 'images', 'imix', 'inimix', 'iniwav', 'ipead', 'isif', 'ismear', 'ispin', 'istart', 'isym', 'ivdw', 'iwavpr', 'kblock', 'kpar', 'kpoints_opt_mode', 'kpoints_opt_nkbatch', 'ldauprint', 'ldautype', 'lmaxfock', 'lmaxfockae', 'lmaxfockmp2', 'lmaxmix', 'lmaxmp2', 'lmaxpaw', 'lorbit', 'maxmem', 'maxmix', 'mdalgo', 'mixpre', 'ml_ff_icouple_mb', 'ml_ff_ireg_mb', 'ml_ff_istart', 'ml_ff_lmax2_mb', 'ml_ff_mrb1_mb', 'ml_ff_mrb2_mb', 'ml_ff_natom_coupled_mb', 'ml_iafilt2', 'ml_ialgo_linreg', 'ml_icriteria', 'ml_ireg', 'ml_iscale_toten', 'ml_istart', 'ml_iweight', 'ml_lmax2', 'ml_mb', 'ml_mconf', 'ml_mconf_new', 'ml_mhis', 'ml_mrb1', 'ml_mrb2', 'ml_natom_coupled', 'ml_nhyp', 'ml_nmdint', 'ml_nrank_sparsdes', 'naturalo', 'nbands', 'nbandsgw', 'nbandso', 'nbandsv', 'nblk', 'nblock', 'nblock_fock', 'nbmod', 'nbseeig', 'ncore', 'ncore_in_image1', 'ncshmem', 'nedos', 'nelm', 'nelmall', 'nelmdl', 'nelmgw', 'nelmin', 'nfree', 'ngx', 'ngxf', 'ngy', 'ngyf', 'ngz', 'ngzf', 'nkred', 'nkredx', 'nkredy', 'nkredz', 'nmaxfockae', 'nomega', 'nomegapar', 'nomegar', 'npaco', 'npar', 'nppstr', 'nrmm', 'nsim', 'nstorb', 'nsw', 'ntaupar', 'ntemper', 'num_wann', 'nupdown', 'nwrite', 'phon_nstruct', 'phon_ntlist', 'phon_nwrite', 'plevel', 'proutine', 'shakemaxiter', 'smass', 'spring', 'voskown'}#

reals = {'aexx', 'aggac', 'aggax', 'aldac', 'aldax', 'amin', 'amix', 'amix_mag', 'andersen_prob', 'bmix', 'bmix_mag', 'bparam', 'ch_sigma', 'clz', 'cmbja', 'cmbjb', 'cparam', 'cshift', 'deper', 'dimer_dist', 'dq', 'ebreak', 'ediff', 'ediffg', 'efield', 'emax', 'emin', 'enaug', 'encut', 'encutfock', 'encutgw', 'encutgwsoft', 'enini', 'enmax', 'enmin', 'epsilon', 'estop', 'hfalpha', 'hfrcut', 'hfscreen', 'hills_h', 'hills_w', 'hitoler', 'jacobian', 'kspacing', 'lambda', 'langevin_gamma_l', 'libxc1_pn', 'libxc2_pn', 'mbja', 'mbjb', 'minrot', 'ml_afilt2', 'ml_cdoub', 'ml_csig', 'ml_cslope', 'ml_ctifor', 'ml_cx', 'ml_eps_low', 'ml_eps_reg', 'ml_ff_rcouple_mb', 'ml_ff_rcut1_mb', 'ml_ff_rcut2_mb', 'ml_ff_sion1_mb', 'ml_ff_sion2_mb', 'ml_ff_w1_mb', 'ml_ff_w2_mb', 'ml_rcouple', 'ml_rcut1', 'ml_rcut2', 'ml_rdes_sparsdes', 'ml_sclc_ctifor', 'ml_sigv0', 'ml_sigw0', 'ml_sion1', 'ml_sion2', 'ml_w1', 'ml_wtifor', 'ml_wtoten', 'ml_wtsif', 'nelect', 'ofield_a', 'ofield_kappa', 'ofield_q6_far', 'ofield_q6_near', 'omegamax', 'omegamin', 'omegatl', 'param1', 'param2', 'pmass', 'pomass', 'potim', 'pstress', 'pthreshold', 'scalee', 'scsrad', 'shaketol', 'shaketolsoft', 'sigma', 'smass', 'step_max', 'step_size', 'symprec', 'tebeg', 'teend', 'time', 'timestep', 'vcaimages', 'vcutoff', 'vdw_a1', 'vdw_a2', 'vdw_cnradius', 'vdw_d', 'vdw_radius', 'vdw_s6', 'vdw_s8', 'vdw_scaling', 'vdw_sr', 'wc', 'weimin', 'zab_vdw', 'zval'}#

bools = {'addgrid', 'ch_lspec', 'evenonly', 'evenonlygw', 'gga_compat', 'kgamma', 'kpoints_opt', 'ladder', 'laechg', 'lasph', 'lasync', 'lberry', 'lblueout', 'lbone', 'lcalceps', 'lcalcpol', 'lcharg', 'lchargh5', 'lchimag', 'lclimb', 'lcorr', 'ldau', 'ldiag', 'ldipol', 'ldisentangle', 'ldisentangled', 'ldneb', 'lefg', 'lelf', 'lepsilon', 'lfermigw', 'lfinite_temperature', 'lfockace', 'lfockaedft', 'lfxc', 'lh5', 'lhartree', 'lhfcalc', 'lhyperfine', 'lintpol_kpath', 'lkpoints_opt', 'lkproj', 'llraug', 'lmaxtau', 'lmixtau', 'lmodelhf', 'lmono', 'lmp2lt', 'lnabla', 'lnebcell', 'lnlrpa', 'lnmr_sym_red', 'lnoncollinear', 'loptics', 'lorbitalreal', 'lorbmom', 'lpard', 'lpead', 'lpead_sym_red', 'lphon_dispersion', 'lphon_polar', 'lplane', 'lreal_compat', 'lrpa', 'lrpaforce', 'lscaaware', 'lscalapack', 'lscaler0', 'lscalu', 'lscdm', 'lsck', 'lscsgrad', 'lselfenergy', 'lsepb', 'lsepk', 'lsingles', 'lsmp2lt', 'lsorbit', 'lspectral', 'lspectralgw', 'lspiral', 'lsubrot', 'ltangentold', 'ltboundlibxc', 'ltemper', 'lthomas', 'ltriplet', 'luse_vdw', 'lvdw', 'lvdw_ewald', 'lvdwexpansion', 'lvdwscs', 'lvhar', 'lvtot', 'lwannier90', 'lwannier90_auto_window', 'lwannier90_run', 'lwave', 'lwaveh5', 'lweighted', 'lwrite_mmn_amn', 'lwrite_unk', 'lwrite_wannier_xsf', 'lwrite_wanproj', 'lzeroz', 'ml_ff_lcouple_mb', 'ml_ff_lheat_mb', 'ml_ff_lmlff', 'ml_ff_lnorm1_mb', 'ml_ff_lnorm2_mb', 'ml_ff_lsic_mb', 'ml_ff_lsupervec_mb', 'ml_lafilt2', 'ml_lcouple', 'ml_leatom', 'ml_lheat', 'ml_lmlff', 'ml_lsparsdes', 'ml_luse_names', 'nlspline', 'oddonly', 'oddonlygw', 'pflat', 'phon_lbose', 'phon_lmc', 'skip_edotp'}#

strings = {'algo', 'fftwmakeplan', 'gga', 'libxc1', 'libxc2', 'locproj', 'lreal', 'metagga', 'nthreads_hi', 'nthreads_lo', 'nthreads_mu', 'prec', 'precfock', 'quad_efg', 'stop_on', 'system', 'wannier90_win'}#

int_arrays = {'iband', 'kpoint_bse', 'kpuse', 'ldaul', 'ml_icouple', 'ncrpa_bands', 'nsubsys', 'ntarget_states', 'random_seed', 'smearings'}#

real_arrays = {'cmbj', 'dipol', 'efield_pead', 'eint', 'ferdo', 'ferwe', 'increm', 'langevin_gamma', 'ldauj', 'ldauu', 'm_constr', 'magmom', 'ml_eatom_ref', 'ml_ff_eatom', 'ngyromag', 'phon_born_charges', 'phon_dielectric', 'phon_tlist', 'psubsys', 'qmaxfockae', 'qspiral', 'ropt', 'rwigs', 'saxis', 'tsubsys', 'value_max', 'value_min', 'vca', 'vdw_alpha', 'vdw_c6', 'vdw_c6au', 'vdw_r0', 'vdw_r0au'}#

bool_arrays = {'lattice_constraints', 'lvdw_onecell'}#

keyword_classification = array_dimensions list #

deprecated = {'elmin', 'enmax', 'enmin', 'hflmaxf', 'ichain', 'jacobian', 'lclimb', 'ldneb', 'lmaxfockmp2', 'lmaxmp2', 'lnebcell', 'ltangentold', 'lvdw', 'lvdwscs', 'mbja', 'mbjb', 'skip_edotp', 'timestep', 'vdw_scaling'}#

array_keywords = {'cmbj', 'dipol', 'efield_pead', 'eint', 'ferdo', 'ferwe', 'iband', 'increm', 'kpoint_bse', 'kpuse', 'langevin_gamma', 'lattice_constraints', 'ldauj', 'ldaul', 'ldauu', 'lvdw_onecell', 'm_constr', 'magmom', 'ml_eatom_ref', 'ml_ff_eatom', 'ml_icouple', 'ncrpa_bands', 'ngyromag', 'nsubsys', 'ntarget_states', 'phon_born_charges', 'phon_dielectric', 'phon_tlist', 'psubsys', 'qmaxfockae', 'qspiral', 'random_seed', 'ropt', 'rwigs', 'saxis', 'smearings', 'tsubsys', 'value_max', 'value_min', 'vca', 'vdw_alpha', 'vdw_c6', 'vdw_c6au', 'vdw_r0', 'vdw_r0au'}#

assign_value = addgrid function aexx type aggac type aggax type aldac type aldax type algo function amin type amix type amix_mag type andersen_prob type antires type apaco type bmix type bmix_mag type bparam type ch_lspec function ch_nedos type ch_sigma type cll type cln type clnt type clz type cmbj function cmbja type cmbjb type cparam type cshift type deper type dimer_dist type dipol function dq type ebreak type ediff type ediffg type efield type efield_pead function eint function elmin type emax type emin type enaug type encut type encutfock type encutgw type encutgwsoft type enini type enmax type enmin type epsilon type estop type evenonly function evenonlygw function exxoep type ferdo function ferwe function fftwmakeplan function findiff type fockcorr type gga function gga_compat function hfalpha type hflmax type hflmaxf type hfrcut type hfscreen type hills_bin type hills_h type hills_w type hitoler type i_constrained_m type ialgo type iband function ibrion type ichain type icharg type ichibare type icorelevel type idipol type iepsilon type igpar type images type imix type increm function inimix type iniwav type ipead type isif type ismear type ispin type istart type isym type ivdw type iwavpr type jacobian type kblock type kgamma function kpar type kpoint_bse function kpoints_opt function kpoints_opt_mode type kpoints_opt_nkbatch type kpuse function kspacing type ladder function laechg function lambda type langevin_gamma function langevin_gamma_l type lasph function lasync function lattice_constraints function lberry function lblueout function lbone function lcalceps function lcalcpol function lcharg function lchargh5 function lchimag function lclimb function lcorr function ldau function ldauj function ldaul function ldauprint type ldautype type ldauu function ldiag function ldipol function ldisentangle function ldisentangled function ldneb function lefg function lelf function lepsilon function lfermigw function lfinite_temperature function lfockace function lfockaedft function lfxc function lh5 function lhartree function lhfcalc function lhyperfine function libxc1 function libxc1_pn type libxc2 function libxc2_pn type lintpol_kpath function lkpoints_opt function lkproj function llraug function lmaxfock type lmaxfockae type lmaxfockmp2 type lmaxmix type lmaxmp2 type lmaxpaw type lmaxtau function lmixtau function lmodelhf function lmono function lmp2lt function lnabla function lnebcell function lnlrpa function lnmr_sym_red function lnoncollinear function locproj function loptics function lorbit type lorbitalreal function lorbmom function lpard function lpead function lpead_sym_red function lphon_dispersion function lphon_polar function lplane function lreal function lreal_compat function lrpa function lrpaforce function lscaaware function lscalapack function lscaler0 function lscalu function lscdm function lsck function lscsgrad function lselfenergy function lsepb function lsepk function lsingles function lsmp2lt function lsorbit function lspectral function lspectralgw function lspiral function lsubrot function ltangentold function ltboundlibxc function ltemper function lthomas function ltriplet function luse_vdw function lvdw function lvdw_ewald function lvdw_onecell function lvdwexpansion function lvdwscs function lvhar function lvtot function lwannier90 function lwannier90_auto_window function lwannier90_run function lwave function lwaveh5 function lweighted function lwrite_mmn_amn function lwrite_unk function lwrite_wannier_xsf function lwrite_wanproj function lzeroz function m_constr function magmom function maxmem type maxmix type mbja type mbjb type mdalgo type metagga function minrot type mixpre type ml_afilt2 type ml_cdoub type ml_csig type ml_cslope type ml_ctifor type ml_cx type ml_eatom_ref function ml_eps_low type ml_eps_reg type ml_ff_eatom function ml_ff_icouple_mb type ml_ff_ireg_mb type ml_ff_istart type ml_ff_lcouple_mb function ml_ff_lheat_mb function ml_ff_lmax2_mb type ml_ff_lmlff function ml_ff_lnorm1_mb function ml_ff_lnorm2_mb function ml_ff_lsic_mb function ml_ff_lsupervec_mb function ml_ff_mrb1_mb type ml_ff_mrb2_mb type ml_ff_natom_coupled_mb type ml_ff_rcouple_mb type ml_ff_rcut1_mb type ml_ff_rcut2_mb type ml_ff_sion1_mb type ml_ff_sion2_mb type ml_ff_w1_mb type ml_ff_w2_mb type ml_iafilt2 type ml_ialgo_linreg type ml_icouple function ml_icriteria type ml_ireg type ml_iscale_toten type ml_istart type ml_iweight type ml_lafilt2 function ml_lcouple function ml_leatom function ml_lheat function ml_lmax2 type ml_lmlff function ml_lsparsdes function ml_luse_names function ml_mb type ml_mconf type ml_mconf_new type ml_mhis type ml_mrb1 type ml_mrb2 type ml_natom_coupled type ml_nhyp type ml_nmdint type ml_nrank_sparsdes type ml_rcouple type ml_rcut1 type ml_rcut2 type ml_rdes_sparsdes type ml_sclc_ctifor type ml_sigv0 type ml_sigw0 type ml_sion1 type ml_sion2 type ml_w1 type ml_wtifor type ml_wtoten type ml_wtsif type naturalo type nbands type nbandsgw type nbandso type nbandsv type nblk type nblock type nblock_fock type nbmod type nbseeig type ncore type ncore_in_image1 type ncrpa_bands function ncshmem type nedos type nelect type nelm type nelmall type nelmdl type nelmgw type nelmin type nfree type ngx type ngxf type ngy type ngyf type ngyromag function ngz type ngzf type nkred type nkredx type nkredy type nkredz type nlspline function nmaxfockae type nomega type nomegapar type nomegar type npaco type npar type nppstr type nrmm type nsim type nstorb type nsubsys function nsw type ntarget_states function ntaupar type ntemper type nthreads_hi function nthreads_lo function nthreads_mu function num_wann type nupdown type nwrite type oddonly function oddonlygw function ofield_a type ofield_kappa type ofield_q6_far type ofield_q6_near type omegamax type omegamin type omegatl type param1 type param2 type pflat function phon_born_charges function phon_dielectric function phon_lbose function phon_lmc function phon_nstruct type phon_ntlist type phon_nwrite type phon_tlist function plevel type pmass type pomass type potim type prec function precfock function proutine type pstress type psubsys function pthreshold type qmaxfockae function qspiral function quad_efg function random_seed function ropt function rwigs function saxis function scalee type scsrad type shakemaxiter type shaketol type shaketolsoft type sigma type skip_edotp function smass type smearings function spring type step_max type step_size type stop_on function symprec type system function tebeg type teend type time type timestep type tsubsys function value_max function value_min function vca function vcaimages type vcutoff type vdw_a1 type vdw_a2 type vdw_alpha function vdw_c6 function vdw_c6au function vdw_cnradius type vdw_d type vdw_r0 function vdw_r0au function vdw_radius type vdw_s6 type vdw_s8 type vdw_scaling type vdw_sr type voskown type wannier90_win function wc type weimin type zab_vdw type zval type #

keywords = {'addgrid', 'aexx', 'aggac', 'aggax', 'aldac', 'aldax', 'algo', 'amin', 'amix', 'amix_mag', 'andersen_prob', 'antires', 'apaco', 'bmix', 'bmix_mag', 'bparam', 'ch_lspec', 'ch_nedos', 'ch_sigma', 'cll', 'cln', 'clnt', 'clz', 'cmbj', 'cmbja', 'cmbjb', 'cparam', 'cshift', 'deper', 'dimer_dist', 'dipol', 'dq', 'ebreak', 'ediff', 'ediffg', 'efield', 'efield_pead', 'eint', 'elmin', 'emax', 'emin', 'enaug', 'encut', 'encutfock', 'encutgw', 'encutgwsoft', 'enini', 'enmax', 'enmin', 'epsilon', 'estop', 'evenonly', 'evenonlygw', 'exxoep', 'ferdo', 'ferwe', 'fftwmakeplan', 'findiff', 'fockcorr', 'gga', 'gga_compat', 'hfalpha', 'hflmax', 'hflmaxf', 'hfrcut', 'hfscreen', 'hills_bin', 'hills_h', 'hills_w', 'hitoler', 'i_constrained_m', 'ialgo', 'iband', 'ibrion', 'ichain', 'icharg', 'ichibare', 'icorelevel', 'idipol', 'iepsilon', 'igpar', 'images', 'imix', 'increm', 'inimix', 'iniwav', 'ipead', 'isif', 'ismear', 'ispin', 'istart', 'isym', 'ivdw', 'iwavpr', 'jacobian', 'kblock', 'kgamma', 'kpar', 'kpoint_bse', 'kpoints_opt', 'kpoints_opt_mode', 'kpoints_opt_nkbatch', 'kpuse', 'kspacing', 'ladder', 'laechg', 'lambda', 'langevin_gamma', 'langevin_gamma_l', 'lasph', 'lasync', 'lattice_constraints', 'lberry', 'lblueout', 'lbone', 'lcalceps', 'lcalcpol', 'lcharg', 'lchargh5', 'lchimag', 'lclimb', 'lcorr', 'ldau', 'ldauj', 'ldaul', 'ldauprint', 'ldautype', 'ldauu', 'ldiag', 'ldipol', 'ldisentangle', 'ldisentangled', 'ldneb', 'lefg', 'lelf', 'lepsilon', 'lfermigw', 'lfinite_temperature', 'lfockace', 'lfockaedft', 'lfxc', 'lh5', 'lhartree', 'lhfcalc', 'lhyperfine', 'libxc1', 'libxc1_pn', 'libxc2', 'libxc2_pn', 'lintpol_kpath', 'lkpoints_opt', 'lkproj', 'llraug', 'lmaxfock', 'lmaxfockae', 'lmaxfockmp2', 'lmaxmix', 'lmaxmp2', 'lmaxpaw', 'lmaxtau', 'lmixtau', 'lmodelhf', 'lmono', 'lmp2lt', 'lnabla', 'lnebcell', 'lnlrpa', 'lnmr_sym_red', 'lnoncollinear', 'locproj', 'loptics', 'lorbit', 'lorbitalreal', 'lorbmom', 'lpard', 'lpead', 'lpead_sym_red', 'lphon_dispersion', 'lphon_polar', 'lplane', 'lreal', 'lreal_compat', 'lrpa', 'lrpaforce', 'lscaaware', 'lscalapack', 'lscaler0', 'lscalu', 'lscdm', 'lsck', 'lscsgrad', 'lselfenergy', 'lsepb', 'lsepk', 'lsingles', 'lsmp2lt', 'lsorbit', 'lspectral', 'lspectralgw', 'lspiral', 'lsubrot', 'ltangentold', 'ltboundlibxc', 'ltemper', 'lthomas', 'ltriplet', 'luse_vdw', 'lvdw', 'lvdw_ewald', 'lvdw_onecell', 'lvdwexpansion', 'lvdwscs', 'lvhar', 'lvtot', 'lwannier90', 'lwannier90_auto_window', 'lwannier90_run', 'lwave', 'lwaveh5', 'lweighted', 'lwrite_mmn_amn', 'lwrite_unk', 'lwrite_wannier_xsf', 'lwrite_wanproj', 'lzeroz', 'm_constr', 'magmom', 'maxmem', 'maxmix', 'mbja', 'mbjb', 'mdalgo', 'metagga', 'minrot', 'mixpre', 'ml_afilt2', 'ml_cdoub', 'ml_csig', 'ml_cslope', 'ml_ctifor', 'ml_cx', 'ml_eatom_ref', 'ml_eps_low', 'ml_eps_reg', 'ml_ff_eatom', 'ml_ff_icouple_mb', 'ml_ff_ireg_mb', 'ml_ff_istart', 'ml_ff_lcouple_mb', 'ml_ff_lheat_mb', 'ml_ff_lmax2_mb', 'ml_ff_lmlff', 'ml_ff_lnorm1_mb', 'ml_ff_lnorm2_mb', 'ml_ff_lsic_mb', 'ml_ff_lsupervec_mb', 'ml_ff_mrb1_mb', 'ml_ff_mrb2_mb', 'ml_ff_natom_coupled_mb', 'ml_ff_rcouple_mb', 'ml_ff_rcut1_mb', 'ml_ff_rcut2_mb', 'ml_ff_sion1_mb', 'ml_ff_sion2_mb', 'ml_ff_w1_mb', 'ml_ff_w2_mb', 'ml_iafilt2', 'ml_ialgo_linreg', 'ml_icouple', 'ml_icriteria', 'ml_ireg', 'ml_iscale_toten', 'ml_istart', 'ml_iweight', 'ml_lafilt2', 'ml_lcouple', 'ml_leatom', 'ml_lheat', 'ml_lmax2', 'ml_lmlff', 'ml_lsparsdes', 'ml_luse_names', 'ml_mb', 'ml_mconf', 'ml_mconf_new', 'ml_mhis', 'ml_mrb1', 'ml_mrb2', 'ml_natom_coupled', 'ml_nhyp', 'ml_nmdint', 'ml_nrank_sparsdes', 'ml_rcouple', 'ml_rcut1', 'ml_rcut2', 'ml_rdes_sparsdes', 'ml_sclc_ctifor', 'ml_sigv0', 'ml_sigw0', 'ml_sion1', 'ml_sion2', 'ml_w1', 'ml_wtifor', 'ml_wtoten', 'ml_wtsif', 'naturalo', 'nbands', 'nbandsgw', 'nbandso', 'nbandsv', 'nblk', 'nblock', 'nblock_fock', 'nbmod', 'nbseeig', 'ncore', 'ncore_in_image1', 'ncrpa_bands', 'ncshmem', 'nedos', 'nelect', 'nelm', 'nelmall', 'nelmdl', 'nelmgw', 'nelmin', 'nfree', 'ngx', 'ngxf', 'ngy', 'ngyf', 'ngyromag', 'ngz', 'ngzf', 'nkred', 'nkredx', 'nkredy', 'nkredz', 'nlspline', 'nmaxfockae', 'nomega', 'nomegapar', 'nomegar', 'npaco', 'npar', 'nppstr', 'nrmm', 'nsim', 'nstorb', 'nsubsys', 'nsw', 'ntarget_states', 'ntaupar', 'ntemper', 'nthreads_hi', 'nthreads_lo', 'nthreads_mu', 'num_wann', 'nupdown', 'nwrite', 'oddonly', 'oddonlygw', 'ofield_a', 'ofield_kappa', 'ofield_q6_far', 'ofield_q6_near', 'omegamax', 'omegamin', 'omegatl', 'param1', 'param2', 'pflat', 'phon_born_charges', 'phon_dielectric', 'phon_lbose', 'phon_lmc', 'phon_nstruct', 'phon_ntlist', 'phon_nwrite', 'phon_tlist', 'plevel', 'pmass', 'pomass', 'potim', 'prec', 'precfock', 'proutine', 'pstress', 'psubsys', 'pthreshold', 'qmaxfockae', 'qspiral', 'quad_efg', 'random_seed', 'ropt', 'rwigs', 'saxis', 'scalee', 'scsrad', 'shakemaxiter', 'shaketol', 'shaketolsoft', 'sigma', 'skip_edotp', 'smass', 'smearings', 'spring', 'step_max', 'step_size', 'stop_on', 'symprec', 'system', 'tebeg', 'teend', 'time', 'timestep', 'tsubsys', 'value_max', 'value_min', 'vca', 'vcaimages', 'vcutoff', 'vdw_a1', 'vdw_a2', 'vdw_alpha', 'vdw_c6', 'vdw_c6au', 'vdw_cnradius', 'vdw_d', 'vdw_r0', 'vdw_r0au', 'vdw_radius', 'vdw_s6', 'vdw_s8', 'vdw_scaling', 'vdw_sr', 'voskown', 'wannier90_win', 'wc', 'weimin', 'zab_vdw', 'zval'}#

kw_arrays = ['int_arrays', 'real_arrays', 'bool_arrays']#

kw_fields = ['ints', 'reals', 'bools', 'strings', 'int_arrays', 'real_arrays', 'bool_arrays', 'keywords', 'unsupported']#

kw_scalars = ['ints', 'reals', 'bools', 'strings']#

read_value = addgrid function aexx function aggac function aggax function aldac function aldax function algo function amin function amix function amix_mag function andersen_prob function antires function apaco function bmix function bmix_mag function bparam function ch_lspec function ch_nedos function ch_sigma function cll function cln function clnt function clz function cmbj function cmbja function cmbjb function cparam function cshift function deper function dimer_dist function dipol function dq function ebreak function ediff function ediffg function efield function efield_pead function eint function elmin function emax function emin function enaug function encut function encutfock function encutgw function encutgwsoft function enini function enmax function enmin function epsilon function estop function evenonly function evenonlygw function exxoep function ferdo function ferwe function fftwmakeplan function findiff function fockcorr function gga function gga_compat function hfalpha function hflmax function hflmaxf function hfrcut function hfscreen function hills_bin function hills_h function hills_w function hitoler function i_constrained_m function ialgo function iband function ibrion function ichain function icharg function ichibare function icorelevel function idipol function iepsilon function igpar function images function imix function increm function inimix function iniwav function ipead function isif function ismear function ispin function istart function isym function ivdw function iwavpr function jacobian function kblock function kgamma function kpar function kpoint_bse function kpoints_opt function kpoints_opt_mode function kpoints_opt_nkbatch function kpuse function kspacing function ladder function laechg function lambda function langevin_gamma function langevin_gamma_l function lasph function lasync function lattice_constraints function lberry function lblueout function lbone function lcalceps function lcalcpol function lcharg function lchargh5 function lchimag function lclimb function lcorr function ldau function ldauj function ldaul function ldauprint function ldautype function ldauu function ldiag function ldipol function ldisentangle function ldisentangled function ldneb function lefg function lelf function lepsilon function lfermigw function lfinite_temperature function lfockace function lfockaedft function lfxc function lh5 function lhartree function lhfcalc function lhyperfine function libxc1 function libxc1_pn function libxc2 function libxc2_pn function lintpol_kpath function lkpoints_opt function lkproj function llraug function lmaxfock function lmaxfockae function lmaxfockmp2 function lmaxmix function lmaxmp2 function lmaxpaw function lmaxtau function lmixtau function lmodelhf function lmono function lmp2lt function lnabla function lnebcell function lnlrpa function lnmr_sym_red function lnoncollinear function locproj function loptics function lorbit function lorbitalreal function lorbmom function lpard function lpead function lpead_sym_red function lphon_dispersion function lphon_polar function lplane function lreal function lreal_compat function lrpa function lrpaforce function lscaaware function lscalapack function lscaler0 function lscalu function lscdm function lsck function lscsgrad function lselfenergy function lsepb function lsepk function lsingles function lsmp2lt function lsorbit function lspectral function lspectralgw function lspiral function lsubrot function ltangentold function ltboundlibxc function ltemper function lthomas function ltriplet function luse_vdw function lvdw function lvdw_ewald function lvdw_onecell function lvdwexpansion function lvdwscs function lvhar function lvtot function lwannier90 function lwannier90_auto_window function lwannier90_run function lwave function lwaveh5 function lweighted function lwrite_mmn_amn function lwrite_unk function lwrite_wannier_xsf function lwrite_wanproj function lzeroz function m_constr function magmom function maxmem function maxmix function mbja function mbjb function mdalgo function metagga function minrot function mixpre function ml_afilt2 function ml_cdoub function ml_csig function ml_cslope function ml_ctifor function ml_cx function ml_eatom_ref function ml_eps_low function ml_eps_reg function ml_ff_eatom function ml_ff_icouple_mb function ml_ff_ireg_mb function ml_ff_istart function ml_ff_lcouple_mb function ml_ff_lheat_mb function ml_ff_lmax2_mb function ml_ff_lmlff function ml_ff_lnorm1_mb function ml_ff_lnorm2_mb function ml_ff_lsic_mb function ml_ff_lsupervec_mb function ml_ff_mrb1_mb function ml_ff_mrb2_mb function ml_ff_natom_coupled_mb function ml_ff_rcouple_mb function ml_ff_rcut1_mb function ml_ff_rcut2_mb function ml_ff_sion1_mb function ml_ff_sion2_mb function ml_ff_w1_mb function ml_ff_w2_mb function ml_iafilt2 function ml_ialgo_linreg function ml_icouple function ml_icriteria function ml_ireg function ml_iscale_toten function ml_istart function ml_iweight function ml_lafilt2 function ml_lcouple function ml_leatom function ml_lheat function ml_lmax2 function ml_lmlff function ml_lsparsdes function ml_luse_names function ml_mb function ml_mconf function ml_mconf_new function ml_mhis function ml_mrb1 function ml_mrb2 function ml_natom_coupled function ml_nhyp function ml_nmdint function ml_nrank_sparsdes function ml_rcouple function ml_rcut1 function ml_rcut2 function ml_rdes_sparsdes function ml_sclc_ctifor function ml_sigv0 function ml_sigw0 function ml_sion1 function ml_sion2 function ml_w1 function ml_wtifor function ml_wtoten function ml_wtsif function naturalo function nbands function nbandsgw function nbandso function nbandsv function nblk function nblock function nblock_fock function nbmod function nbseeig function ncore function ncore_in_image1 function ncrpa_bands function ncshmem function nedos function nelect function nelm function nelmall function nelmdl function nelmgw function nelmin function nfree function ngx function ngxf function ngy function ngyf function ngyromag function ngz function ngzf function nkred function nkredx function nkredy function nkredz function nlspline function nmaxfockae function nomega function nomegapar function nomegar function npaco function npar function nppstr function nrmm function nsim function nstorb function nsubsys function nsw function ntarget_states function ntaupar function ntemper function nthreads_hi function nthreads_lo function nthreads_mu function num_wann function nupdown function nwrite function oddonly function oddonlygw function ofield_a function ofield_kappa function ofield_q6_far function ofield_q6_near function omegamax function omegamin function omegatl function param1 function param2 function pflat function phon_born_charges function phon_dielectric function phon_lbose function phon_lmc function phon_nstruct function phon_ntlist function phon_nwrite function phon_tlist function plevel function pmass function pomass function potim function prec function precfock function proutine function pstress function psubsys function pthreshold function qmaxfockae function qspiral function quad_efg function random_seed function ropt function rwigs function saxis function scalee function scsrad function shakemaxiter function shaketol function shaketolsoft function sigma function skip_edotp function smass function smearings function spring function step_max function step_size function stop_on function symprec function system function tebeg function teend function time function timestep function tsubsys function value_max function value_min function vca function vcaimages function vcutoff function vdw_a1 function vdw_a2 function vdw_alpha function vdw_c6 function vdw_c6au function vdw_cnradius function vdw_d function vdw_r0 function vdw_r0au function vdw_radius function vdw_s6 function vdw_s8 function vdw_scaling function vdw_sr function voskown function wannier90_win function wc function weimin function zab_vdw function zval function #

scalar_keywords = {'addgrid', 'aexx', 'aggac', 'aggax', 'aldac', 'aldax', 'algo', 'amin', 'amix', 'amix_mag', 'andersen_prob', 'antires', 'apaco', 'bmix', 'bmix_mag', 'bparam', 'ch_lspec', 'ch_nedos', 'ch_sigma', 'cll', 'cln', 'clnt', 'clz', 'cmbja', 'cmbjb', 'cparam', 'cshift', 'deper', 'dimer_dist', 'dq', 'ebreak', 'ediff', 'ediffg', 'efield', 'elmin', 'emax', 'emin', 'enaug', 'encut', 'encutfock', 'encutgw', 'encutgwsoft', 'enini', 'enmax', 'enmin', 'epsilon', 'estop', 'evenonly', 'evenonlygw', 'exxoep', 'fftwmakeplan', 'findiff', 'fockcorr', 'gga', 'gga_compat', 'hfalpha', 'hflmax', 'hflmaxf', 'hfrcut', 'hfscreen', 'hills_bin', 'hills_h', 'hills_w', 'hitoler', 'i_constrained_m', 'ialgo', 'ibrion', 'ichain', 'icharg', 'ichibare', 'icorelevel', 'idipol', 'iepsilon', 'igpar', 'images', 'imix', 'inimix', 'iniwav', 'ipead', 'isif', 'ismear', 'ispin', 'istart', 'isym', 'ivdw', 'iwavpr', 'jacobian', 'kblock', 'kgamma', 'kpar', 'kpoints_opt', 'kpoints_opt_mode', 'kpoints_opt_nkbatch', 'kspacing', 'ladder', 'laechg', 'lambda', 'langevin_gamma_l', 'lasph', 'lasync', 'lberry', 'lblueout', 'lbone', 'lcalceps', 'lcalcpol', 'lcharg', 'lchargh5', 'lchimag', 'lclimb', 'lcorr', 'ldau', 'ldauprint', 'ldautype', 'ldiag', 'ldipol', 'ldisentangle', 'ldisentangled', 'ldneb', 'lefg', 'lelf', 'lepsilon', 'lfermigw', 'lfinite_temperature', 'lfockace', 'lfockaedft', 'lfxc', 'lh5', 'lhartree', 'lhfcalc', 'lhyperfine', 'libxc1', 'libxc1_pn', 'libxc2', 'libxc2_pn', 'lintpol_kpath', 'lkpoints_opt', 'lkproj', 'llraug', 'lmaxfock', 'lmaxfockae', 'lmaxfockmp2', 'lmaxmix', 'lmaxmp2', 'lmaxpaw', 'lmaxtau', 'lmixtau', 'lmodelhf', 'lmono', 'lmp2lt', 'lnabla', 'lnebcell', 'lnlrpa', 'lnmr_sym_red', 'lnoncollinear', 'locproj', 'loptics', 'lorbit', 'lorbitalreal', 'lorbmom', 'lpard', 'lpead', 'lpead_sym_red', 'lphon_dispersion', 'lphon_polar', 'lplane', 'lreal', 'lreal_compat', 'lrpa', 'lrpaforce', 'lscaaware', 'lscalapack', 'lscaler0', 'lscalu', 'lscdm', 'lsck', 'lscsgrad', 'lselfenergy', 'lsepb', 'lsepk', 'lsingles', 'lsmp2lt', 'lsorbit', 'lspectral', 'lspectralgw', 'lspiral', 'lsubrot', 'ltangentold', 'ltboundlibxc', 'ltemper', 'lthomas', 'ltriplet', 'luse_vdw', 'lvdw', 'lvdw_ewald', 'lvdwexpansion', 'lvdwscs', 'lvhar', 'lvtot', 'lwannier90', 'lwannier90_auto_window', 'lwannier90_run', 'lwave', 'lwaveh5', 'lweighted', 'lwrite_mmn_amn', 'lwrite_unk', 'lwrite_wannier_xsf', 'lwrite_wanproj', 'lzeroz', 'maxmem', 'maxmix', 'mbja', 'mbjb', 'mdalgo', 'metagga', 'minrot', 'mixpre', 'ml_afilt2', 'ml_cdoub', 'ml_csig', 'ml_cslope', 'ml_ctifor', 'ml_cx', 'ml_eps_low', 'ml_eps_reg', 'ml_ff_icouple_mb', 'ml_ff_ireg_mb', 'ml_ff_istart', 'ml_ff_lcouple_mb', 'ml_ff_lheat_mb', 'ml_ff_lmax2_mb', 'ml_ff_lmlff', 'ml_ff_lnorm1_mb', 'ml_ff_lnorm2_mb', 'ml_ff_lsic_mb', 'ml_ff_lsupervec_mb', 'ml_ff_mrb1_mb', 'ml_ff_mrb2_mb', 'ml_ff_natom_coupled_mb', 'ml_ff_rcouple_mb', 'ml_ff_rcut1_mb', 'ml_ff_rcut2_mb', 'ml_ff_sion1_mb', 'ml_ff_sion2_mb', 'ml_ff_w1_mb', 'ml_ff_w2_mb', 'ml_iafilt2', 'ml_ialgo_linreg', 'ml_icriteria', 'ml_ireg', 'ml_iscale_toten', 'ml_istart', 'ml_iweight', 'ml_lafilt2', 'ml_lcouple', 'ml_leatom', 'ml_lheat', 'ml_lmax2', 'ml_lmlff', 'ml_lsparsdes', 'ml_luse_names', 'ml_mb', 'ml_mconf', 'ml_mconf_new', 'ml_mhis', 'ml_mrb1', 'ml_mrb2', 'ml_natom_coupled', 'ml_nhyp', 'ml_nmdint', 'ml_nrank_sparsdes', 'ml_rcouple', 'ml_rcut1', 'ml_rcut2', 'ml_rdes_sparsdes', 'ml_sclc_ctifor', 'ml_sigv0', 'ml_sigw0', 'ml_sion1', 'ml_sion2', 'ml_w1', 'ml_wtifor', 'ml_wtoten', 'ml_wtsif', 'naturalo', 'nbands', 'nbandsgw', 'nbandso', 'nbandsv', 'nblk', 'nblock', 'nblock_fock', 'nbmod', 'nbseeig', 'ncore', 'ncore_in_image1', 'ncshmem', 'nedos', 'nelect', 'nelm', 'nelmall', 'nelmdl', 'nelmgw', 'nelmin', 'nfree', 'ngx', 'ngxf', 'ngy', 'ngyf', 'ngz', 'ngzf', 'nkred', 'nkredx', 'nkredy', 'nkredz', 'nlspline', 'nmaxfockae', 'nomega', 'nomegapar', 'nomegar', 'npaco', 'npar', 'nppstr', 'nrmm', 'nsim', 'nstorb', 'nsw', 'ntaupar', 'ntemper', 'nthreads_hi', 'nthreads_lo', 'nthreads_mu', 'num_wann', 'nupdown', 'nwrite', 'oddonly', 'oddonlygw', 'ofield_a', 'ofield_kappa', 'ofield_q6_far', 'ofield_q6_near', 'omegamax', 'omegamin', 'omegatl', 'param1', 'param2', 'pflat', 'phon_lbose', 'phon_lmc', 'phon_nstruct', 'phon_ntlist', 'phon_nwrite', 'plevel', 'pmass', 'pomass', 'potim', 'prec', 'precfock', 'proutine', 'pstress', 'pthreshold', 'quad_efg', 'scalee', 'scsrad', 'shakemaxiter', 'shaketol', 'shaketolsoft', 'sigma', 'skip_edotp', 'smass', 'spring', 'step_max', 'step_size', 'stop_on', 'symprec', 'system', 'tebeg', 'teend', 'time', 'timestep', 'vcaimages', 'vcutoff', 'vdw_a1', 'vdw_a2', 'vdw_cnradius', 'vdw_d', 'vdw_radius', 'vdw_s6', 'vdw_s8', 'vdw_scaling', 'vdw_sr', 'voskown', 'wannier90_win', 'wc', 'weimin', 'zab_vdw', 'zval'}#

type = addgrid str aexx str aggac str aggax str aldac str aldax str algo str amin str amix str amix_mag str andersen_prob str antires str apaco str bmix str bmix_mag str bparam str ch_lspec str ch_nedos str ch_sigma str cll str cln str clnt str clz str cmbj str cmbja str cmbjb str cparam str cshift str deper str dimer_dist str dipol str dq str ebreak str ediff str ediffg str efield str efield_pead str eint str elmin str emax str emin str enaug str encut str encutfock str encutgw str encutgwsoft str enini str enmax str enmin str epsilon str estop str evenonly str evenonlygw str exxoep str ferdo str ferwe str fftwmakeplan str findiff str fockcorr str gga str gga_compat str hfalpha str hflmax str hflmaxf str hfrcut str hfscreen str hills_bin str hills_h str hills_w str hitoler str i_constrained_m str ialgo str iband str ibrion str ichain str icharg str ichibare str icorelevel str idipol str iepsilon str igpar str images str imix str increm str inimix str iniwav str ipead str isif str ismear str ispin str istart str isym str ivdw str iwavpr str jacobian str kblock str kgamma str kpar str kpoint_bse str kpoints_opt str kpoints_opt_mode str kpoints_opt_nkbatch str kpuse str kspacing str ladder str laechg str lambda str langevin_gamma str langevin_gamma_l str lasph str lasync str lattice_constraints str lberry str lblueout str lbone str lcalceps str lcalcpol str lcharg str lchargh5 str lchimag str lclimb str lcorr str ldau str ldauj str ldaul str ldauprint str ldautype str ldauu str ldiag str ldipol str ldisentangle str ldisentangled str ldneb str lefg str lelf str lepsilon str lfermigw str lfinite_temperature str lfockace str lfockaedft str lfxc str lh5 str lhartree str lhfcalc str lhyperfine str libxc1 str libxc1_pn str libxc2 str libxc2_pn str lintpol_kpath str lkpoints_opt str lkproj str llraug str lmaxfock str lmaxfockae str lmaxfockmp2 str lmaxmix str lmaxmp2 str lmaxpaw str lmaxtau str lmixtau str lmodelhf str lmono str lmp2lt str lnabla str lnebcell str lnlrpa str lnmr_sym_red str lnoncollinear str locproj str loptics str lorbit str lorbitalreal str lorbmom str lpard str lpead str lpead_sym_red str lphon_dispersion str lphon_polar str lplane str lreal str lreal_compat str lrpa str lrpaforce str lscaaware str lscalapack str lscaler0 str lscalu str lscdm str lsck str lscsgrad str lselfenergy str lsepb str lsepk str lsingles str lsmp2lt str lsorbit str lspectral str lspectralgw str lspiral str lsubrot str ltangentold str ltboundlibxc str ltemper str lthomas str ltriplet str luse_vdw str lvdw str lvdw_ewald str lvdw_onecell str lvdwexpansion str lvdwscs str lvhar str lvtot str lwannier90 str lwannier90_auto_window str lwannier90_run str lwave str lwaveh5 str lweighted str lwrite_mmn_amn str lwrite_unk str lwrite_wannier_xsf str lwrite_wanproj str lzeroz str m_constr str magmom str maxmem str maxmix str mbja str mbjb str mdalgo str metagga str minrot str mixpre str ml_afilt2 str ml_cdoub str ml_csig str ml_cslope str ml_ctifor str ml_cx str ml_eatom_ref str ml_eps_low str ml_eps_reg str ml_ff_eatom str ml_ff_icouple_mb str ml_ff_ireg_mb str ml_ff_istart str ml_ff_lcouple_mb str ml_ff_lheat_mb str ml_ff_lmax2_mb str ml_ff_lmlff str ml_ff_lnorm1_mb str ml_ff_lnorm2_mb str ml_ff_lsic_mb str ml_ff_lsupervec_mb str ml_ff_mrb1_mb str ml_ff_mrb2_mb str ml_ff_natom_coupled_mb str ml_ff_rcouple_mb str ml_ff_rcut1_mb str ml_ff_rcut2_mb str ml_ff_sion1_mb str ml_ff_sion2_mb str ml_ff_w1_mb str ml_ff_w2_mb str ml_iafilt2 str ml_ialgo_linreg str ml_icouple str ml_icriteria str ml_ireg str ml_iscale_toten str ml_istart str ml_iweight str ml_lafilt2 str ml_lcouple str ml_leatom str ml_lheat str ml_lmax2 str ml_lmlff str ml_lsparsdes str ml_luse_names str ml_mb str ml_mconf str ml_mconf_new str ml_mhis str ml_mrb1 str ml_mrb2 str ml_natom_coupled str ml_nhyp str ml_nmdint str ml_nrank_sparsdes str ml_rcouple str ml_rcut1 str ml_rcut2 str ml_rdes_sparsdes str ml_sclc_ctifor str ml_sigv0 str ml_sigw0 str ml_sion1 str ml_sion2 str ml_w1 str ml_wtifor str ml_wtoten str ml_wtsif str naturalo str nbands str nbandsgw str nbandso str nbandsv str nblk str nblock str nblock_fock str nbmod str nbseeig str ncore str ncore_in_image1 str ncrpa_bands str ncshmem str nedos str nelect str nelm str nelmall str nelmdl str nelmgw str nelmin str nfree str ngx str ngxf str ngy str ngyf str ngyromag str ngz str ngzf str nkred str nkredx str nkredy str nkredz str nlspline str nmaxfockae str nomega str nomegapar str nomegar str npaco str npar str nppstr str nrmm str nsim str nstorb str nsubsys str nsw str ntarget_states str ntaupar str ntemper str nthreads_hi str nthreads_lo str nthreads_mu str num_wann str nupdown str nwrite str oddonly str oddonlygw str ofield_a str ofield_kappa str ofield_q6_far str ofield_q6_near str omegamax str omegamin str omegatl str param1 str param2 str pflat str phon_born_charges str phon_dielectric str phon_lbose str phon_lmc str phon_nstruct str phon_ntlist str phon_nwrite str phon_tlist str plevel str pmass str pomass str potim str prec str precfock str proutine str pstress str psubsys str pthreshold str qmaxfockae str qspiral str quad_efg str random_seed str ropt str rwigs str saxis str scalee str scsrad str shakemaxiter str shaketol str shaketolsoft str sigma str skip_edotp str smass str smearings str spring str step_max str step_size str stop_on str symprec str system str tebeg str teend str time str timestep str tsubsys str value_max str value_min str vca str vcaimages str vcutoff str vdw_a1 str vdw_a2 str vdw_alpha str vdw_c6 str vdw_c6au str vdw_cnradius str vdw_d str vdw_r0 str vdw_r0au str vdw_radius str vdw_s6 str vdw_s8 str vdw_scaling str vdw_sr str voskown str wannier90_win str wc str weimin str zab_vdw str zval str #

write_value = addgrid function aexx function aggac function aggax function aldac function aldax function algo function amin function amix function amix_mag function andersen_prob function antires function apaco function bmix function bmix_mag function bparam function ch_lspec function ch_nedos function ch_sigma function cll function cln function clnt function clz function cmbj function cmbja function cmbjb function cparam function cshift function deper function dimer_dist function dipol function dq function ebreak function ediff function ediffg function efield function efield_pead function eint function elmin function emax function emin function enaug function encut function encutfock function encutgw function encutgwsoft function enini function enmax function enmin function epsilon function estop function evenonly function evenonlygw function exxoep function ferdo function ferwe function fftwmakeplan function findiff function fockcorr function gga function gga_compat function hfalpha function hflmax function hflmaxf function hfrcut function hfscreen function hills_bin function hills_h function hills_w function hitoler function i_constrained_m function ialgo function iband function ibrion function ichain function icharg function ichibare function icorelevel function idipol function iepsilon function igpar function images function imix function increm function inimix function iniwav function ipead function isif function ismear function ispin function istart function isym function ivdw function iwavpr function jacobian function kblock function kgamma function kpar function kpoint_bse function kpoints_opt function kpoints_opt_mode function kpoints_opt_nkbatch function kpuse function kspacing function ladder function laechg function lambda function langevin_gamma function langevin_gamma_l function lasph function lasync function lattice_constraints function lberry function lblueout function lbone function lcalceps function lcalcpol function lcharg function lchargh5 function lchimag function lclimb function lcorr function ldau function ldauj function ldaul function ldauprint function ldautype function ldauu function ldiag function ldipol function ldisentangle function ldisentangled function ldneb function lefg function lelf function lepsilon function lfermigw function lfinite_temperature function lfockace function lfockaedft function lfxc function lh5 function lhartree function lhfcalc function lhyperfine function libxc1 function libxc1_pn function libxc2 function libxc2_pn function lintpol_kpath function lkpoints_opt function lkproj function llraug function lmaxfock function lmaxfockae function lmaxfockmp2 function lmaxmix function lmaxmp2 function lmaxpaw function lmaxtau function lmixtau function lmodelhf function lmono function lmp2lt function lnabla function lnebcell function lnlrpa function lnmr_sym_red function lnoncollinear function locproj function loptics function lorbit function lorbitalreal function lorbmom function lpard function lpead function lpead_sym_red function lphon_dispersion function lphon_polar function lplane function lreal function lreal_compat function lrpa function lrpaforce function lscaaware function lscalapack function lscaler0 function lscalu function lscdm function lsck function lscsgrad function lselfenergy function lsepb function lsepk function lsingles function lsmp2lt function lsorbit function lspectral function lspectralgw function lspiral function lsubrot function ltangentold function ltboundlibxc function ltemper function lthomas function ltriplet function luse_vdw function lvdw function lvdw_ewald function lvdw_onecell function lvdwexpansion function lvdwscs function lvhar function lvtot function lwannier90 function lwannier90_auto_window function lwannier90_run function lwave function lwaveh5 function lweighted function lwrite_mmn_amn function lwrite_unk function lwrite_wannier_xsf function lwrite_wanproj function lzeroz function m_constr function magmom function maxmem function maxmix function mbja function mbjb function mdalgo function metagga function minrot function mixpre function ml_afilt2 function ml_cdoub function ml_csig function ml_cslope function ml_ctifor function ml_cx function ml_eatom_ref function ml_eps_low function ml_eps_reg function ml_ff_eatom function ml_ff_icouple_mb function ml_ff_ireg_mb function ml_ff_istart function ml_ff_lcouple_mb function ml_ff_lheat_mb function ml_ff_lmax2_mb function ml_ff_lmlff function ml_ff_lnorm1_mb function ml_ff_lnorm2_mb function ml_ff_lsic_mb function ml_ff_lsupervec_mb function ml_ff_mrb1_mb function ml_ff_mrb2_mb function ml_ff_natom_coupled_mb function ml_ff_rcouple_mb function ml_ff_rcut1_mb function ml_ff_rcut2_mb function ml_ff_sion1_mb function ml_ff_sion2_mb function ml_ff_w1_mb function ml_ff_w2_mb function ml_iafilt2 function ml_ialgo_linreg function ml_icouple function ml_icriteria function ml_ireg function ml_iscale_toten function ml_istart function ml_iweight function ml_lafilt2 function ml_lcouple function ml_leatom function ml_lheat function ml_lmax2 function ml_lmlff function ml_lsparsdes function ml_luse_names function ml_mb function ml_mconf function ml_mconf_new function ml_mhis function ml_mrb1 function ml_mrb2 function ml_natom_coupled function ml_nhyp function ml_nmdint function ml_nrank_sparsdes function ml_rcouple function ml_rcut1 function ml_rcut2 function ml_rdes_sparsdes function ml_sclc_ctifor function ml_sigv0 function ml_sigw0 function ml_sion1 function ml_sion2 function ml_w1 function ml_wtifor function ml_wtoten function ml_wtsif function naturalo function nbands function nbandsgw function nbandso function nbandsv function nblk function nblock function nblock_fock function nbmod function nbseeig function ncore function ncore_in_image1 function ncrpa_bands function ncshmem function nedos function nelect function nelm function nelmall function nelmdl function nelmgw function nelmin function nfree function ngx function ngxf function ngy function ngyf function ngyromag function ngz function ngzf function nkred function nkredx function nkredy function nkredz function nlspline function nmaxfockae function nomega function nomegapar function nomegar function npaco function npar function nppstr function nrmm function nsim function nstorb function nsubsys function nsw function ntarget_states function ntaupar function ntemper function nthreads_hi function nthreads_lo function nthreads_mu function num_wann function nupdown function nwrite function oddonly function oddonlygw function ofield_a function ofield_kappa function ofield_q6_far function ofield_q6_near function omegamax function omegamin function omegatl function param1 function param2 function pflat function phon_born_charges function phon_dielectric function phon_lbose function phon_lmc function phon_nstruct function phon_ntlist function phon_nwrite function phon_tlist function plevel function pmass function pomass function potim function prec function precfock function proutine function pstress function psubsys function pthreshold function qmaxfockae function qspiral function quad_efg function random_seed function ropt function rwigs function saxis function scalee function scsrad function shakemaxiter function shaketol function shaketolsoft function sigma function skip_edotp function smass function smearings function spring function step_max function step_size function stop_on function symprec function system function tebeg function teend function time function timestep function tsubsys function value_max function value_min function vca function vcaimages function vcutoff function vdw_a1 function vdw_a2 function vdw_alpha function vdw_c6 function vdw_c6au function vdw_cnradius function vdw_d function vdw_r0 function vdw_r0au function vdw_radius function vdw_s6 function vdw_s8 function vdw_scaling function vdw_sr function voskown function wannier90_win function wc function weimin function zab_vdw function zval function #

class nexus.vasp_input.Stopcar(filepath=None)[source]#

Bases: VKeywordFile

Attributes:

keyword_classification

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
check_consistency
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
print_current_keyword_differences
random_key
read
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

keywords = {'labort', 'lstop'}#

bools = {'labort', 'lstop'}#

array_keywords = {}#

assign_value = labort function lstop function #

bool_arrays = {}#

int_arrays = {}#

ints = {}#

kw_arrays = ['int_arrays', 'real_arrays', 'bool_arrays']#

kw_fields = ['ints', 'reals', 'bools', 'strings', 'int_arrays', 'real_arrays', 'bool_arrays', 'keywords', 'unsupported']#

kw_scalars = ['ints', 'reals', 'bools', 'strings']#

read_value = labort function lstop function #

real_arrays = {}#

reals = {}#

scalar_keywords = {'labort', 'lstop'}#

strings = {}#

type = labort str lstop str #

unsupported = {}#

write_value = labort function lstop function #

class nexus.vasp_input.Iconst(filepath=None)[source]#

Bases: VFormattedFile

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_empty
items
join
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
random_key
read
read_lines
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

class nexus.vasp_input.Kpoints(filepath=None)[source]#

Bases: VFormattedFile

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
coord_options
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_empty
items
join
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
random_key
read
read_lines
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

centering_options = a str g str m str #

coord_options(cselect)[source]#

read_text(text, filepath='')[source]#

write_text(filepath='')[source]#

class nexus.vasp_input.Penaltypot(filepath=None)[source]#

Bases: VFormattedFile

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_empty
items
join
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
random_key
read
read_lines
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

class nexus.vasp_input.Poscar(filepath=None)[source]#

Bases: VFormattedFile

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
change_specifier
check_complete
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_empty
items
join
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
random_key
read
read_lines
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

bool_map = {False: 'F', True: 'T'}#

change_specifier(specifier, vasp_input_class)[source]#

read_text(text, filepath='')[source]#

write_text(filepath='')[source]#

check_complete(exit=True)[source]#

class nexus.vasp_input.NebPoscars(*vars, **kwargs)[source]#

Bases: Vobj

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

read(filepath)[source]#

write(filepath)[source]#

class nexus.vasp_input.Potcar(filepath=None, files=None)[source]#

Bases: VFormattedFile

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_empty
items
join
label_to_potcar_name
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
pot_info
preprocess_multiline_strings
random_key
read
read_lines
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

read_text(text, filepath='')[source]#

write_text(filepath='')[source]#

pot_info()[source]#

label_to_potcar_name(label)[source]#

load()[source]#

class nexus.vasp_input.Exhcar(filepath=None)[source]#

Bases: VFormattedFile

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
is_empty
items
join
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess_multiline_strings
random_key
read
read_lines
read_text
remove_comment
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

class nexus.vasp_input.VaspInput(filepath=None, prefix='', postfix='')[source]#

Bases: SimulationInput, Vobj

Attributes:

working_directory

Methods

`append`(value)
`class_error`(message[, header, exit, trace, ...])	Report an error relating to a class.
`enter`(directory[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
`error`(message[, header, exit, trace])	Report an error inside a class.
`first`()
`keys`()
`list`(*keys)
`log`(texts, *kwargs)	Write output to log file.
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
performing_neb
performing_relax
producing_structure
random_key
read
read_file_text
read_text
return_structure
return_system
run_type
select_random
serial
set
set_optional
set_path
set_potcar
setup_neb
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

all_inputs = ['EXHCAR', 'ICONST', 'INCAR', 'KPOINTS', 'PENALTYPOT', 'POSCAR', 'POTCAR', 'STOPCAR', 'WAVEDER']#

all_outputs = ['CHG', 'CHGCAR', 'CONTCAR', 'DOSCAR', 'ELFCAR', 'EIGENVAL', 'HILLSPOT', 'IBZKPT', 'LOCPOT', 'OSZICAR', 'OUTCAR', 'PCDAT', 'PRJCAR', 'PROCAR', 'PROOUT', 'REPORT', 'TMPCAR', 'WAVECAR', 'XDATCAR', 'vasprun.xml']#

input_files = incar type kpoints type poscar type potcar type #

keyword_files = incar type stopcar type #

vasp_save_files = ['EXHCAR', 'ICONST', 'INCAR', 'KPOINTS', 'PENALTYPOT', 'POSCAR', 'POTCAR', 'STOPCAR', 'WAVEDER', 'CHG', 'CHGCAR', 'CONTCAR', 'DOSCAR', 'ELFCAR', 'EIGENVAL', 'HILLSPOT', 'IBZKPT', 'LOCPOT', 'OSZICAR', 'OUTCAR', 'PCDAT', 'PRJCAR', 'PROCAR', 'PROOUT', 'REPORT', 'TMPCAR', 'WAVECAR', 'XDATCAR', 'vasprun.xml']#

read(filepath, prefix='', postfix='')[source]#

write(filepath, prefix='', postfix='')[source]#

incorporate_system(system, incorp_kpoints=True, coord='cartesian', set_nelect=True)[source]#

return_system(structure_only=False, **valency)[source]#

set_potcar(pseudos, species=None)[source]#

setup_neb(*structures, **interp_args)[source]#

run_type()[source]#

producing_structure()[source]#

performing_relax()[source]#

performing_neb()[source]#

nexus.vasp_input.generate_vasp_input(**kwargs)[source]#

nexus.vasp_input.generate_any_vasp_input(**kwargs)[source]#

nexus.vasp_input.generate_poscar(structure, coord='cartesian')[source]#

nexus.vasp_input.cls#: alias of Stopcar