convert lists in description to meta_enum

parent 8b929d8a
......@@ -1847,9 +1847,20 @@
"dtypeStr":"D"
},{
"name":"sampling_method",
"description":"Type of method used to do the sampling.\n\nAllowed values are:\n\n| Sampling method | Description |\n| ------------------------------ | -------------------------------- |\n| `\"geometry_optimization\"` | Geometry optimization |\n| `\"molecular_dynamics\"` | Molecular dynamics |\n| `\"montecarlo\"` | (Metropolis) Monte Carlo |\n| `\"steered_molecular_dynamics\"` | Steered molecular dynamics (with time dependent external forces) |\n| `\"meta_dynamics\"` | Biased molecular dynamics with history-dependent Hamiltonian |\n| `\"wang_landau_montecarlo\"` | Monte Carlo according to the Wang-Landau formulation. |\n| `\"blue_moon\"` | Blue Moon sampling |\n| `\"langevin_dynamics\"` | Langevin dynamics |\n| `\"taylor_expansion\"` | Taylor expansion of the potential energy surface |",
"description":"Type of method used to do the sampling.",
"superNames":["section_sampling_method"],
"dtypeStr":"C"
"dtypeStr":"C",
"values":{
"blue_moon":"Blue Moon sampling",
"geometry_optimization":"Geometry optimization",
"langevin_dynamics":"Langevin dynamics",
"meta_dynamics":"Biased molecular dynamics with history-dependent Hamiltonian",
"molecular_dynamics":"Molecular dynamics",
"montecarlo":"(Metropolis) Monte Carlo ",
"steered_molecular_dynamics":"Steered molecular dynamics (with time dependent external forces) ",
"taylor_expansion":"Taylor expansion of the potential energy surface",
"wang_landau_montecarlo":"Monte Carlo according to the Wang-Landau formulation."
}
},{
"name":"sampling_method_expansion_order",
"description":"Order up to which the potential energy surface was expanded in a Taylor series (see sampling_method).",
......@@ -2129,9 +2140,17 @@
"superNames":["section_method","settings_xc_functional"]
},{
"name":"self_interaction_correction_method",
"description":"Contains the name for the self-interaction correction (SIC) treatment used to calculate the final energy and related quantities. If skipped or empty, no special correction is applied.\n\nThe following SIC methods are available:\n\n| SIC method | Description |\n| ------------------------- | -------------------------------- |\n| `\"\"` | No correction |\n| `\"SIC_AD\"` | The average density correction |\n| `\"SIC_SOSEX\"` | Second order screened exchange |\n| `\"SIC_EXPLICIT_ORBITALS\"` | (scaled) Perdew-Zunger correction explicitly on a set of orbitals |\n| `\"SIC_MAURI_SPZ\"` | (scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital |\n| `\"SIC_MAURI_US\"` | A (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital |",
"description":"Contains the name for the self-interaction correction (SIC) treatment used to calculate the final energy and related quantities. If skipped or empty, no special correction is applied.",
"superNames":["section_method","settings_self_interaction_correction"],
"dtypeStr":"C"
"dtypeStr":"C",
"values":{
"SIC_AD":"The average density correction",
"SIC_EXPLICIT_ORBITALS":"(scaled) Perdew-Zunger correction explicitly on a set of orbitals",
"SIC_MAURI_SPZ":"(scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital",
"SIC_MAURI_US":"A (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital",
"SIC_SOSEX":"Second order screened exchange",
"none":"No correction"
}
},{
"name":"settings_barostat",
"kindStr":"type_abstract_document_content",
......@@ -2299,9 +2318,17 @@
"referencedSections":["section_method"]
},{
"name":"smearing_kind",
"description":"Specifies the kind of smearing on the electron occupation used to calculate the free energy (see energy_free)\n\nValid values are:\n\n| Smearing kind | Description |\n| ------------------------- | --------------------------------- |\n| `\"empty\"` | No smearing is applied |\n| `\"gaussian\"` | Gaussian smearing |\n| `\"fermi\"` | Fermi smearing |\n| `\"marzari-vanderbilt\"` | Marzari-Vanderbilt smearing |\n| `\"methfessel-paxton\"` | Methfessel-Paxton smearing |\n| `\"tetrahedra\"` | Interpolation of state energies and occupations (ignores smearing_width) |",
"description":"Specifies the kind of smearing on the electron occupation used to calculate the free energy (see energy_free)",
"superNames":["section_method","settings_smearing"],
"dtypeStr":"C"
"dtypeStr":"C",
"values":{
"fermi":"Fermi smearing",
"gaussian":"Gaussian smearing",
"marzari-vanderbilt":"Marzari-Vanderbilt smearing",
"methfessel-paxton":"Methfessel-Paxton smearing",
"none":"No smearing is applied",
"tetrahedra":"Interpolation of state energies and occupations (ignores smearing_width)"
}
},{
"name":"smearing_width",
"description":"Specifies the width of the smearing in energy for the electron occupation used to calculate the free energy (see energy_free).\n\n*NOTE:* Not all methods specified in smearing_kind uses this value.",
......@@ -2965,9 +2992,18 @@
"dtypeStr":"C"
},{
"name":"van_der_waals_method",
"description":"Describes the Van der Waals method. If skipped or an empty string is used, it means no Van der Waals correction is applied.\n\nAllowed values are:\n\n| Van der Waals method | Description |\n| --------------------- | ----------------------------------------- |\n| `\"\"` | No Van der Waals correction |\n| `\"TS\"` | A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. **102**, 073005 (2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005) |\n| `\"OBS\"` | F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. Rev. B **73**, 205101 (2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101) |\n| `\"G06\"` | S. Grimme, [J. Comput. Chem. **27**, 1787 (2006)](http://dx.doi.org/10.1002/jcc.20495) |\n| `\"JCHS\"` | P. Jurečka, J. Černý, P. Hobza, and D. R. Salahub, [Journal of Computational Chemistry **28**, 555 (2007)](http://dx.doi.org/10.1002/jcc.20570) |\n| `\"MDB\"` | Many-body dispersion. A. Tkatchenko, R. A. Di Stasio Jr, R. Car, and M. Scheffler, [Physical Review Letters **108**, 236402 (2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. M. Reilly, R. A. Di Stasio Jr, and A. Tkatchenko, [The Journal of Chemical Physics **140**, 18A508 (2014)](http://dx.doi.org/10.1063/1.4865104) |\n| `\"XC\"` | The method to calculate the Van der Waals energy uses a non-local functional which is described in section_xc_functionals. |",
"description":"Describes the Van der Waals method. If skipped or an empty string is used, it means no Van der Waals correction is applied.\n",
"superNames":["section_method","settings_van_der_waals"],
"dtypeStr":"C"
"dtypeStr":"C",
"values":{
"G06":"S. Grimme, [J. Comput. Chem. **27**, 1787 (2006)](http://dx.doi.org/10.1002/jcc.20495)",
"JCHS":"P. Jurečka, J. Černý, P. Hobza, and D. R. Salahub, [Journal of Computational Chemistry **28**, 555 (2007)](http://dx.doi.org/10.1002/jcc.20570)",
"MDB":"Many-body dispersion. A. Tkatchenko, R. A. Di Stasio Jr, R. Car, and M. Scheffler, [Physical Review Letters **108**, 236402 (2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. M. Reilly, R. A. Di Stasio Jr, and A. Tkatchenko, [The Journal of Chemical Physics **140**, 18A508 (2014)](http://dx.doi.org/10.1063/1.4865104)",
"None":"No Van der Waals correction (also if the meta info is fully absent)",
"OBS":"F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. Rev. B **73**, 205101 (2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101)",
"TS":"A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. **102**, 073005 (2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005)",
"XC":"The method to calculate the Van der Waals energy uses a non-local functional which is described in section_xc_functionals."
}
},{
"name":"vibrational_free_energy_at_constant_volume",
"description":"Holds the vibrational free energy per atom at constant volume.",
......
{
"meta_name":"sampling_method",
"meta_type":"type-value",
"meta_description":[
"Type of method used to do the sampling.\n",
"\n",
"Allowed values are:\n",
"\n",
"| Sampling method | Description |\n",
"| ------------------------------ | -------------------------------- |\n",
"| `\"geometry_optimization\"` | Geometry optimization |\n",
"| `\"molecular_dynamics\"` | Molecular dynamics |\n",
"| `\"montecarlo\"` | (Metropolis) Monte Carlo |\n",
"| `\"steered_molecular_dynamics\"` | Steered molecular dynamics (with time ",
"dependent external forces) |\n",
"| `\"meta_dynamics\"` | Biased molecular dynamics with ",
"history-dependent Hamiltonian |\n",
"| `\"wang_landau_montecarlo\"` | Monte Carlo according to the Wang-Landau ",
"formulation. |\n",
"| `\"blue_moon\"` | Blue Moon sampling |\n",
"| `\"langevin_dynamics\"` | Langevin dynamics |\n",
"| `\"taylor_expansion\"` | Taylor expansion of the potential energy ",
"surface |"],
"meta_description":"Type of method used to do the sampling.",
"meta_parent_section":"section_sampling_method",
"meta_data_type":"string"
"meta_data_type":"string",
"meta_enum":[{
"meta_enum_value":"geometry_optimization",
"meta_enum_description":"Geometry optimization"
},{
"meta_enum_value":"molecular_dynamics",
"meta_enum_description":"Molecular dynamics"
},{
"meta_enum_value":"montecarlo",
"meta_enum_description":"(Metropolis) Monte Carlo "
},{
"meta_enum_value":"steered_molecular_dynamics",
"meta_enum_description":"Steered molecular dynamics (with time dependent external forces) "
},{
"meta_enum_value":"meta_dynamics",
"meta_enum_description":[
"Biased molecular dynamics with history-dependent ",
"Hamiltonian"]
},{
"meta_enum_value":"wang_landau_montecarlo",
"meta_enum_description":[
"Monte Carlo according to the Wang-Landau ",
"formulation."]
},{
"meta_enum_value":"blue_moon",
"meta_enum_description":"Blue Moon sampling"
},{
"meta_enum_value":"langevin_dynamics",
"meta_enum_description":"Langevin dynamics"
},{
"meta_enum_value":"taylor_expansion",
"meta_enum_description":[
"Taylor expansion of the potential energy ",
"surface"]
}]
}
......@@ -4,24 +4,34 @@
"meta_description":[
"Contains the name for the self-interaction correction (SIC) treatment used to ",
"calculate the final energy and related quantities. If skipped or empty, no ",
"special correction is applied.\n",
"\n",
"The following SIC methods are available:\n",
"\n",
"| SIC method | Description |\n",
"| ------------------------- | -------------------------------- |\n",
"| `\"\"` | No correction |\n",
"| `\"SIC_AD\"` | The average density correction |\n",
"| `\"SIC_SOSEX\"` | Second order screened exchange |\n",
"| `\"SIC_EXPLICIT_ORBITALS\"` | (scaled) Perdew-Zunger correction explicitly on a ",
"set of orbitals |\n",
"| `\"SIC_MAURI_SPZ\"` | (scaled) Perdew-Zunger expression on the spin ",
"density / doublet unpaired orbital |\n",
"| `\"SIC_MAURI_US\"` | A (scaled) correction proposed by Mauri and ",
"co-workers on the spin density / doublet unpaired orbital ",
"|"],
"special correction is applied."],
"meta_parent_section":"section_method",
"meta_abstract_types":[
"settings_self_interaction_correction"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_enum":[{
"meta_enum_value":"none",
"meta_enum_description":"No correction"
},{
"meta_enum_value":"SIC_AD",
"meta_enum_description":"The average density correction"
},{
"meta_enum_value":"SIC_SOSEX",
"meta_enum_description":"Second order screened exchange"
},{
"meta_enum_value":"SIC_EXPLICIT_ORBITALS",
"meta_enum_description":[
"(scaled) Perdew-Zunger correction explicitly on a set of ",
"orbitals"]
},{
"meta_enum_value":"SIC_MAURI_SPZ",
"meta_enum_description":[
"(scaled) Perdew-Zunger expression on the spin density / doublet unpaired ",
"orbital"]
},{
"meta_enum_value":"SIC_MAURI_US",
"meta_enum_description":[
"A (scaled) correction proposed by Mauri and co-workers on the spin density / ",
"doublet unpaired orbital"]
}]
}
......@@ -3,21 +3,30 @@
"meta_type":"type-value",
"meta_description":[
"Specifies the kind of smearing on the electron occupation used to calculate the ",
"free energy (see energy_free)\n",
"\n",
"Valid values are:\n",
"\n",
"| Smearing kind | Description |\n",
"| ------------------------- | --------------------------------- |\n",
"| `\"empty\"` | No smearing is applied |\n",
"| `\"gaussian\"` | Gaussian smearing |\n",
"| `\"fermi\"` | Fermi smearing |\n",
"| `\"marzari-vanderbilt\"` | Marzari-Vanderbilt smearing |\n",
"| `\"methfessel-paxton\"` | Methfessel-Paxton smearing |\n",
"| `\"tetrahedra\"` | Interpolation of state energies and occupations ",
"(ignores smearing_width) |"],
"free energy (see energy_free)"],
"meta_parent_section":"section_method",
"meta_abstract_types":[
"settings_smearing"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_enum":[{
"meta_enum_value":"none",
"meta_enum_description":"No smearing is applied"
},{
"meta_enum_value":"gaussian",
"meta_enum_description":"Gaussian smearing"
},{
"meta_enum_value":"fermi",
"meta_enum_description":"Fermi smearing"
},{
"meta_enum_value":"marzari-vanderbilt",
"meta_enum_description":"Marzari-Vanderbilt smearing"
},{
"meta_enum_value":"methfessel-paxton",
"meta_enum_description":"Methfessel-Paxton smearing"
},{
"meta_enum_value":"tetrahedra",
"meta_enum_description":[
"Interpolation of state energies and occupations (ignores ",
"smearing_width)"]
}]
}
......@@ -3,32 +3,48 @@
"meta_type":"type-value",
"meta_description":[
"Describes the Van der Waals method. If skipped or an empty string is used, it ",
"means no Van der Waals correction is applied.\n",
"\n",
"Allowed values are:\n",
"\n",
"| Van der Waals method | Description |\n",
"| --------------------- | ----------------------------------------- |\n",
"| `\"\"` | No Van der Waals correction |\n",
"| `\"TS\"` | A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. ",
"**102**, 073005 (2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005) |\n",
"| `\"OBS\"` | F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. ",
"Rev. B **73**, 205101 (2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101) |\n",
"| `\"G06\"` | S. Grimme, [J. Comput. Chem. **27**, 1787 ",
"(2006)](http://dx.doi.org/10.1002/jcc.20495) |\n",
"| `\"JCHS\"` | P. Jurečka, J. Černý, P. Hobza, and D. R. Salahub, ",
"[Journal of Computational Chemistry **28**, 555 ",
"(2007)](http://dx.doi.org/10.1002/jcc.20570) |\n",
"| `\"MDB\"` | Many-body dispersion. A. Tkatchenko, R. A. Di Stasio ",
"Jr, R. Car, and M. Scheffler, [Physical Review Letters **108**, 236402 ",
"(2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. ",
"M. Reilly, R. A. Di Stasio Jr, and A. Tkatchenko, [The Journal of Chemical ",
"Physics **140**, 18A508 (2014)](http://dx.doi.org/10.1063/1.4865104) |\n",
"| `\"XC\"` | The method to calculate the Van der Waals energy uses ",
"a non-local functional which is described in section_xc_functionals. ",
"|"],
"means no Van der Waals correction is applied.\n"],
"meta_parent_section":"section_method",
"meta_abstract_types":[
"settings_van_der_waals"],
"meta_data_type":"string"
"meta_data_type":"string",
"meta_enum":[{
"meta_enum_value":"None",
"meta_enum_description":[
"No Van der Waals correction (also if the meta info is fully ",
"absent)"]
},{
"meta_enum_value":"TS",
"meta_enum_description":[
"A. Tkatchenko and M. Scheffler, [Phys. Rev. Lett. **102**, 073005 ",
"(2009)](http://dx.doi.org/10.1103/PhysRevLett.102.073005)"]
},{
"meta_enum_value":"OBS",
"meta_enum_description":[
"F. Ortmann, F. Bechstedt, and W. G. Schmidt, [Phys. Rev. B **73**, 205101 ",
"(2006)](http://dx.doi.org/10.1103/PhysRevB.73.205101)"]
},{
"meta_enum_value":"G06",
"meta_enum_description":[
"S. Grimme, [J. Comput. Chem. **27**, 1787 ",
"(2006)](http://dx.doi.org/10.1002/jcc.20495)"]
},{
"meta_enum_value":"JCHS",
"meta_enum_description":[
"P. Jurečka, J. Černý, P. Hobza, and D. R. Salahub, [Journal of Computational ",
"Chemistry **28**, 555 (2007)](http://dx.doi.org/10.1002/jcc.20570)"]
},{
"meta_enum_value":"MDB",
"meta_enum_description":[
"Many-body dispersion. A. Tkatchenko, R. A. Di Stasio Jr, R. Car, and M. ",
"Scheffler, [Physical Review Letters **108**, 236402 ",
"(2012)](http://dx.doi.org/10.1103/PhysRevLett.108.236402) and A. Ambrosetti, A. ",
"M. Reilly, R. A. Di Stasio Jr, and A. Tkatchenko, [The Journal of Chemical ",
"Physics **140**, 18A508 (2014)](http://dx.doi.org/10.1063/1.4865104)"]
},{
"meta_enum_value":"XC",
"meta_enum_description":[
"The method to calculate the Van der Waals energy uses a non-local functional ",
"which is described in section_xc_functionals."]
}]
}
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