CASM
1.1.0
A Clusters Approach to Statistical Mechanics
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#include <DirectoryStructure.hh>
Specification of CASM project directory structure.
Definition at line 39 of file DirectoryStructure.hh.
Public Member Functions | |
DirectoryStructure () | |
DirectoryStructure (const fs::path _root) | |
std::vector< std::string > | all_bset () const |
Check filesystem directory structure and return list of all basis set names. More... | |
std::vector< std::string > | all_calctype () const |
Check filesystem directory structure and return list of all calctype names. More... | |
std::vector< std::string > | all_ref (std::string calctype) const |
Check filesystem directory structure and return list of all ref names for a given calctype. More... | |
std::vector< std::string > | all_property () const |
Check filesystem directory structure and return list of all property names. More... | |
std::vector< std::string > | all_eci (std::string property, std::string calctype, std::string ref, std::string bset) const |
Check filesystem directory structure and return list of all eci names. More... | |
fs::path | root_dir () const |
Return casm project directory path. More... | |
fs::path | prim () const |
Return prim.json path. More... | |
fs::path | casm_dir () const |
Return hidden .casm dir path. More... | |
fs::path | project_settings () const |
Return project_settings.json path. More... | |
fs::path | scel_list () const |
Return master scel_list.json path. More... | |
fs::path | config_list () const |
Return master config_list.json file path. More... | |
fs::path | enumerator_plugins () const |
Return enumerators plugin dir. More... | |
template<typename DataObject > | |
fs::path | query_plugins () const |
Return enumerators plugin dir. More... | |
fs::path | dof_plugins () const |
Return DoF plugin dir. More... | |
fs::path | symrep_builder_plugins () const |
Return SymrepBuilder plugin dir. More... | |
template<typename DataObject > | |
fs::path | master_selection () const |
template<typename DataObject > | |
fs::path | aliases () const |
File containing DataObject name aliases (not query function aliases) More... | |
fs::path | symmetry_dir () const |
Return symmetry directory path. More... | |
fs::path | symmetry_dir (std::string config_name) const |
Return symmetry directory path for configuration. More... | |
fs::path | lattice_point_group () const |
Return lattice_point_group.json path. More... | |
fs::path | factor_group () const |
Return factor_group.json path. More... | |
fs::path | crystal_point_group () const |
Return crystal_point_group.json path. More... | |
fs::path | bset_dir (std::string bset) const |
Return path to directory contain basis set info. More... | |
std::vector< fs::path > | bset_data (std::string project_name, std::string bset) const |
Return paths where bset generated data is stored (excludes bspecs.json) More... | |
fs::path | bspecs (std::string bset) const |
Return basis function specs (bspecs.json) file path. More... | |
fs::path | clust (std::string bset) const |
fs::path | basis (std::string bset) const |
fs::path | clexulator_dir (std::string bset) const |
Returns path to directory containing clexulator files. More... | |
fs::path | clexulator_src (std::string project_name, std::string bset) const |
Returns path to clexulator source file. More... | |
fs::path | clexulator_o (std::string project_name, std::string bset) const |
Returns path to clexulator o file. More... | |
fs::path | clexulator_so (std::string project_name, std::string bset) const |
Returns path to clexulator so file. More... | |
fs::path | eci_in (std::string bset) const |
Returns path to eci.in, in bset directory. More... | |
fs::path | corr_in (std::string bset) const |
Returns path to corr.in, in bset directory. More... | |
fs::path | training_data () const |
Return 'training_data' directorty path. More... | |
fs::path | SCEL () const |
Return SCEL path. More... | |
fs::path | supercell_dir (std::string scelname) const |
Return supercell directory path. More... | |
fs::path | LAT (std::string scelname) const |
Return supercell LAT file path. More... | |
fs::path | configuration_dir (std::string configname) const |
Return configuration directory path. More... | |
fs::path | POS (std::string configname) const |
Return path to standard POS file location. More... | |
fs::path | config_json (std::string configname) const |
Return path to standard config.json file location. More... | |
fs::path | structure_json (std::string configname) const |
Return path to standard structure.json file location. More... | |
fs::path | calc_settings_dir (std::string calctype) const |
Return calculation settings directory path, for global settings. More... | |
fs::path | supercell_calc_settings_dir (std::string scelname, std::string calctype) const |
Return calculation settings directory path, for supercell specific settings. More... | |
fs::path | configuration_calc_settings_dir (std::string configname, std::string calctype) const |
Return calculation settings directory path, for configuration specific settings. More... | |
fs::path | configuration_calc_dir (std::string configname, std::string calctype) const |
Return directory containing properties.calc.json. More... | |
fs::path | calculated_properties (std::string configname, std::string calctype) const |
Return properties.calc.json file path. More... | |
fs::path | calc_status (std::string configname, std::string calctype) const |
Return calculation status file path. More... | |
fs::path | ref_dir (std::string calctype, std::string ref) const |
Return calculation reference settings directory path, for global settings. More... | |
fs::path | composition_axes () const |
Return composition axes file path. More... | |
fs::path | chemical_reference (std::string calctype, std::string ref) const |
Return chemical reference file path. More... | |
fs::path | clex_dir (std::string property) const |
Returns path to eci directory. More... | |
fs::path | eci_dir (std::string property, std::string calctype, std::string ref, std::string bset, std::string eci) const |
Returns path to eci directory. More... | |
fs::path | eci (std::string property, std::string calctype, std::string ref, std::string bset, std::string eci) const |
Returns path to eci.json. More... | |
fs::path | reports_dir () const |
Returns path to reports directory. More... | |
fs::path | CSPECS (std::string bset) const |
Return cluster specs (CSPECS) file path. More... | |
fs::path | FCLUST (std::string bset) const |
fs::path | query_alias () const |
Query aliases file (deprecated: now stored in project_settings.json) More... | |
bool | new_casm_dir () const |
Create new project data directory. More... | |
bool | new_symmetry_dir () const |
Create new symmetry directory. More... | |
bool | new_reports_dir () const |
Create new reports directory. More... | |
bool | new_bset_dir (std::string bset) const |
Add a basis set directory. More... | |
bool | new_clex_dir (std::string property) const |
Add a cluster expansion directory. More... | |
bool | new_calc_settings_dir (std::string calctype) const |
Add calculation settings directory path. More... | |
bool | new_supercell_calc_settings_dir (std::string scelname, std::string calctype) const |
Add calculation settings directory path, for supercell specific settings. More... | |
bool | new_configuration_calc_settings_dir (std::string configname, std::string calctype) const |
bool | new_ref_dir (std::string calctype, std::string ref) const |
Add a ref directory. More... | |
bool | new_eci_dir (std::string property, std::string calctype, std::string ref, std::string bset, std::string eci) const |
Add an eci directory. More... | |
void | delete_bset_data (std::string project_name, std::string bset) const |
Delete Basis set generated files. More... | |
void | delete_clexulator (std::string project_name, std::string bset) const |
Delete Clexulator files. More... | |
void | delete_all_clexulators (std::string project_name) const |
Delete files for all Clexulators. More... | |
Private Member Functions | |
std::string | _bset (std::string bset) const |
std::string | _calctype (std::string calctype) const |
std::string | _ref (std::string ref) const |
std::string | _property (std::string property) const |
std::string | _eci (std::string eci) const |
std::string | _ref_state (int index) const |
void | _init (const fs::path &_root) |
std::vector< std::string > | _all_settings (std::string pattern, fs::path location) const |
Find all directories at 'location' that match 'pattern.something' and return a std::vector of the 'something'. More... | |
Private Attributes | |
fs::path | m_root |
std::string | m_casm_dir |
std::string | m_bset_dir |
std::string | m_calc_dir |
std::string | m_set_dir |
std::string | m_sym_dir |
std::string | m_clex_dir |
std::string | m_reports_dir |
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inline |
Definition at line 41 of file DirectoryStructure.hh.
CASM::DirectoryStructure::DirectoryStructure | ( | const fs::path | _root | ) |
Definition at line 101 of file DirectoryStructure.cc.
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Find all directories at 'location' that match 'pattern.something' and return a std::vector of the 'something'.
Definition at line 553 of file DirectoryStructure.cc.
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Definition at line 516 of file DirectoryStructure.cc.
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Definition at line 520 of file DirectoryStructure.cc.
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Definition at line 532 of file DirectoryStructure.cc.
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Definition at line 540 of file DirectoryStructure.cc.
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Definition at line 528 of file DirectoryStructure.cc.
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Definition at line 524 of file DirectoryStructure.cc.
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Definition at line 536 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::aliases |
File containing DataObject name aliases (not query function aliases)
Definition at line 200 of file DirectoryStructure.cc.
std::vector< std::string > CASM::DirectoryStructure::all_bset | ( | ) | const |
Check filesystem directory structure and return list of all basis set names.
Definition at line 109 of file DirectoryStructure.cc.
std::vector< std::string > CASM::DirectoryStructure::all_calctype | ( | ) | const |
Check filesystem directory structure and return list of all calctype names.
Definition at line 115 of file DirectoryStructure.cc.
std::vector< std::string > CASM::DirectoryStructure::all_eci | ( | std::string | property, |
std::string | calctype, | ||
std::string | ref, | ||
std::string | bset | ||
) | const |
Check filesystem directory structure and return list of all eci names.
Definition at line 133 of file DirectoryStructure.cc.
std::vector< std::string > CASM::DirectoryStructure::all_property | ( | ) | const |
Check filesystem directory structure and return list of all property names.
Definition at line 128 of file DirectoryStructure.cc.
std::vector< std::string > CASM::DirectoryStructure::all_ref | ( | std::string | calctype | ) | const |
Check filesystem directory structure and return list of all ref names for a given calctype.
Definition at line 121 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::basis | ( | std::string | bset | ) | const |
Definition at line 256 of file DirectoryStructure.cc.
std::vector< fs::path > CASM::DirectoryStructure::bset_data | ( | std::string | project_name, |
std::string | bset | ||
) | const |
Return paths where bset generated data is stored (excludes bspecs.json)
Definition at line 239 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::bset_dir | ( | std::string | bset | ) | const |
Return path to directory contain basis set info.
Definition at line 233 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::bspecs | ( | std::string | bset | ) | const |
Return basis function specs (bspecs.json) file path.
Definition at line 246 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::calc_settings_dir | ( | std::string | calctype | ) | const |
Return calculation settings directory path, for global settings.
Definition at line 342 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::calc_status | ( | std::string | configname, |
std::string | calctype | ||
) | const |
Return calculation status file path.
Definition at line 375 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::calculated_properties | ( | std::string | configname, |
std::string | calctype | ||
) | const |
Return properties.calc.json file path.
Definition at line 369 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::casm_dir | ( | ) | const |
Return hidden .casm dir path.
Definition at line 155 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::chemical_reference | ( | std::string | calctype, |
std::string | ref | ||
) | const |
Return chemical reference file path.
Definition at line 393 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::clex_dir | ( | std::string | property | ) | const |
Returns path to eci directory.
Definition at line 401 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::clexulator_dir | ( | std::string | bset | ) | const |
Returns path to directory containing clexulator files.
Returns path to directory containing clexulator.
Definition at line 261 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::clexulator_o | ( | std::string | project_name, |
std::string | bset | ||
) | const |
Returns path to clexulator o file.
Definition at line 272 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::clexulator_so | ( | std::string | project_name, |
std::string | bset | ||
) | const |
Returns path to clexulator so file.
Definition at line 278 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::clexulator_src | ( | std::string | project_name, |
std::string | bset | ||
) | const |
Returns path to clexulator source file.
Definition at line 266 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::clust | ( | std::string | bset | ) | const |
Definition at line 251 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::composition_axes | ( | ) | const |
Return composition axes file path.
Definition at line 388 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::config_json | ( | std::string | configname | ) | const |
Return path to standard config.json file location.
Definition at line 332 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::config_list | ( | ) | const |
Return master config_list.json file path.
Definition at line 168 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::configuration_calc_dir | ( | std::string | configname, |
std::string | calctype | ||
) | const |
Return directory containing properties.calc.json.
Definition at line 363 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::configuration_calc_settings_dir | ( | std::string | configname, |
std::string | calctype | ||
) | const |
Return calculation settings directory path, for configuration specific settings.
Definition at line 357 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::configuration_dir | ( | std::string | configname | ) | const |
Return configuration directory path.
Return configuration directory path (configname has format SCELV_A_B_C_D_E_F/I)
Definition at line 322 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::corr_in | ( | std::string | bset | ) | const |
Returns path to corr.in, in bset directory.
Definition at line 289 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::crystal_point_group | ( | ) | const |
Return crystal_point_group.json path.
Definition at line 226 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::CSPECS | ( | std::string | bset | ) | const |
Return cluster specs (CSPECS) file path.
Definition at line 427 of file DirectoryStructure.cc.
void CASM::DirectoryStructure::delete_all_clexulators | ( | std::string | project_name | ) | const |
Delete files for all Clexulators.
Definition at line 508 of file DirectoryStructure.cc.
void CASM::DirectoryStructure::delete_bset_data | ( | std::string | project_name, |
std::string | bset | ||
) | const |
Delete Basis set generated files.
Definition at line 492 of file DirectoryStructure.cc.
void CASM::DirectoryStructure::delete_clexulator | ( | std::string | project_name, |
std::string | bset | ||
) | const |
Delete Clexulator files.
Definition at line 501 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::dof_plugins | ( | ) | const |
Return DoF plugin dir.
Definition at line 184 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::eci | ( | std::string | property, |
std::string | calctype, | ||
std::string | ref, | ||
std::string | bset, | ||
std::string | eci | ||
) | const |
Returns path to eci.json.
Definition at line 414 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::eci_dir | ( | std::string | property, |
std::string | calctype, | ||
std::string | ref, | ||
std::string | bset, | ||
std::string | eci | ||
) | const |
Returns path to eci directory.
Definition at line 406 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::eci_in | ( | std::string | bset | ) | const |
Returns path to eci.in, in bset directory.
Definition at line 284 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::enumerator_plugins | ( | ) | const |
Return enumerators plugin dir.
Definition at line 173 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::factor_group | ( | ) | const |
Return factor_group.json path.
Definition at line 221 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::FCLUST | ( | std::string | bset | ) | const |
Definition at line 432 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::LAT | ( | std::string | scelname | ) | const |
Return supercell LAT file path.
Return supercell LAT file path (scelname has format SCELV_A_B_C_D_E_F)
Definition at line 316 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::lattice_point_group | ( | ) | const |
Return lattice_point_group.json path.
Definition at line 216 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::master_selection |
Definition at line 194 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_bset_dir | ( | std::string | bset | ) | const |
Add a basis set directory.
Definition at line 457 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_calc_settings_dir | ( | std::string | calctype | ) | const |
Add calculation settings directory path.
Definition at line 465 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_casm_dir | ( | ) | const |
Create new project data directory.
Definition at line 445 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_clex_dir | ( | std::string | property | ) | const |
Add a cluster expansion directory.
Definition at line 461 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_configuration_calc_settings_dir | ( | std::string | configname, |
std::string | calctype | ||
) | const |
Add calculation settings directory path, for configuration specific settings
Definition at line 475 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_eci_dir | ( | std::string | property, |
std::string | calctype, | ||
std::string | ref, | ||
std::string | bset, | ||
std::string | eci | ||
) | const |
Add an eci directory.
Definition at line 486 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_ref_dir | ( | std::string | calctype, |
std::string | ref | ||
) | const |
Add a ref directory.
Definition at line 481 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_reports_dir | ( | ) | const |
Create new reports directory.
Definition at line 453 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_supercell_calc_settings_dir | ( | std::string | scelname, |
std::string | calctype | ||
) | const |
Add calculation settings directory path, for supercell specific settings.
Definition at line 469 of file DirectoryStructure.cc.
bool CASM::DirectoryStructure::new_symmetry_dir | ( | ) | const |
Create new symmetry directory.
Definition at line 449 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::POS | ( | std::string | configname | ) | const |
Return path to standard POS file location.
Return path to POS file.
Definition at line 327 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::prim | ( | ) | const |
Return prim.json path.
Definition at line 150 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::project_settings | ( | ) | const |
Return project_settings.json path.
Definition at line 158 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::query_alias | ( | ) | const |
Query aliases file (deprecated: now stored in project_settings.json)
Query aliases file.
Definition at line 439 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::query_plugins |
Return enumerators plugin dir.
Definition at line 179 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::ref_dir | ( | std::string | calctype, |
std::string | ref | ||
) | const |
Return calculation reference settings directory path, for global settings.
Definition at line 382 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::reports_dir | ( | ) | const |
Returns path to reports directory.
Definition at line 420 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::root_dir | ( | ) | const |
Return casm project directory path.
Definition at line 147 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::SCEL | ( | ) | const |
Return SCEL path.
Definition at line 301 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::scel_list | ( | ) | const |
Return master scel_list.json path.
Definition at line 163 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::structure_json | ( | std::string | configname | ) | const |
Return path to standard structure.json file location.
Definition at line 337 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::supercell_calc_settings_dir | ( | std::string | scelname, |
std::string | calctype | ||
) | const |
Return calculation settings directory path, for supercell specific settings.
Definition at line 350 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::supercell_dir | ( | std::string | scelname | ) | const |
Return supercell directory path.
Definition at line 308 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::symmetry_dir | ( | ) | const |
Return symmetry directory path.
Definition at line 207 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::symmetry_dir | ( | std::string | config_name | ) | const |
Return symmetry directory path for configuration.
Return symmetry directory path for a specific configuration or supercell.
Definition at line 211 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::symrep_builder_plugins | ( | ) | const |
Return SymrepBuilder plugin dir.
Return Species Traits plugin dir.
Definition at line 189 of file DirectoryStructure.cc.
fs::path CASM::DirectoryStructure::training_data | ( | ) | const |
Return 'training_data' directorty path.
Definition at line 296 of file DirectoryStructure.cc.
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Definition at line 327 of file DirectoryStructure.hh.
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Definition at line 328 of file DirectoryStructure.hh.
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Definition at line 326 of file DirectoryStructure.hh.
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Definition at line 331 of file DirectoryStructure.hh.
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Definition at line 332 of file DirectoryStructure.hh.
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Definition at line 325 of file DirectoryStructure.hh.
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Definition at line 329 of file DirectoryStructure.hh.
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Definition at line 330 of file DirectoryStructure.hh.