abinp.py¶
This script provides a simplified interface to the AbiPy API for constructing input files.
It is a useful tool especially for newcomers who are not familiar with the programmatic interface
for building workflows.
In this case, indeed, one can use abinp.py to generate automatically input files from
file providing the crystalline structure of the system and then customize the generated output.
There are also commands operating on input files directly. These options could be useful to get data directly from Abinit.
usage: abinp.py [-h] [--loglevel LOGLEVEL] [-V] [-v]
{validate,autoparal,abispg,ibz,phperts,gs,ebands,phonons,g0w0,anaph,vasp,wannier90,lobster,slurm}
...
Named Arguments¶
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -V, --version
show program’s version number and exit
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0
subcommands¶
Valid subcommands, use command –help for help
- command
Possible choices: validate, autoparal, abispg, ibz, phperts, gs, ebands, phonons, g0w0, anaph, vasp, wannier90, lobster, slurm
sub-command help
Sub-commands¶
validate¶
Validate Abinit input file.
abinp.py validate [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw]
[--jdtset JDTSET] [-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA]
[--spin-mode SPIN_MODE] [--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
autoparal¶
Compute autoparal configurations.
abinp.py autoparal [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw]
[--jdtset JDTSET] [-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA]
[--spin-mode SPIN_MODE] [--smearing SMEARING]
[-n MAX_NCPUS]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'- -n, --max-ncpus
Maximum number of CPUs
Default:
50
abispg¶
Call Abinit with chkprim = 0 to find space group.
abinp.py abispg [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw]
[--jdtset JDTSET] [-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA]
[--spin-mode SPIN_MODE] [--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
ibz¶
Get k-points in the irreducible weights.
abinp.py ibz [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw] [--jdtset JDTSET]
[-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA] [--spin-mode SPIN_MODE]
[--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
phperts¶
Get list of phonon perturbations.
abinp.py phperts [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw]
[--jdtset JDTSET] [-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA]
[--spin-mode SPIN_MODE] [--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
gs¶
Build Abinit input for ground-state calculation.
abinp.py gs [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw] [--jdtset JDTSET]
[-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA] [--spin-mode SPIN_MODE]
[--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
ebands¶
Build Abinit input for band structure calculations.
abinp.py ebands [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw]
[--jdtset JDTSET] [-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA]
[--spin-mode SPIN_MODE] [--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
phonons¶
Build Abinit input for phonon calculations.
abinp.py phonons [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw]
[--jdtset JDTSET] [-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA]
[--spin-mode SPIN_MODE] [--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
g0w0¶
Generate input files for G0W0 calculations.
abinp.py g0w0 [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw]
[--jdtset JDTSET] [-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA]
[--spin-mode SPIN_MODE] [--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
anaph¶
Build Anaddb input file for the computation of phonon bands DOS.
abinp.py anaph [-h] [-v] [--loglevel LOGLEVEL] [-m] [--usepaw]
[--jdtset JDTSET] [-p PSEUDOS [PSEUDOS ...]] [--kppa KPPA]
[--spin-mode SPIN_MODE] [--smearing SMEARING]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -m, --mnemonics
Print brief description of input variables in the input file.
Default:
False- --usepaw
Use PAW pseudos instead of norm-conserving.
Default:
False- --jdtset
jdtset index. Used to select the dataset index when the input file contains more than one dataset.
Default:
1- -p, --pseudos
List of pseudopotentials
- --kppa
Number of k-points per reciprocal atom. Use default value (1000) if not specified.
- --spin-mode
Spin polarization. Default: unpolarized. Allowed values in: [polarized, unpolarized, afm (anti-ferromagnetic), spinor (non-collinear magnetism) spinor_nomag (non-collinear, no magnetism)].
Default:
'unpolarized'- --smearing
Smearing scheme. Defaults to Fermi-Dirac.
Default:
'fermi_dirac:0.1 eV'
vasp¶
Build VASP input files from a FILE defining the structure.
abinp.py vasp [-h]
[--dict-set {DictSet,LobsterSet,MITMDSet,MITNEBSet,MITRelaxSet,MPAbsorptionSet,MPHSEBSSet,MPHSERelaxSet,MPMDSet,MPMetalRelaxSet,MPNMRSet,MPNonSCFSet,MPRelaxSet,MPSOCSet,MPScanRelaxSet,MPScanStaticSet,MPStaticSet,MVLElasticSet,MVLGBSet,MVLGWSet,MVLNPTMDSet,MVLRelax52Set,MVLScanRelaxSet,MVLSlabSet,MatPESStaticSet,VaspInputGenerator,VaspInputSet}]
filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
Named Arguments¶
- --dict-set
Possible choices: DictSet, LobsterSet, MITMDSet, MITNEBSet, MITRelaxSet, MPAbsorptionSet, MPHSEBSSet, MPHSERelaxSet, MPMDSet, MPMetalRelaxSet, MPNMRSet, MPNonSCFSet, MPRelaxSet, MPSOCSet, MPScanRelaxSet, MPScanStaticSet, MPStaticSet, MVLElasticSet, MVLGBSet, MVLGWSet, MVLNPTMDSet, MVLRelax52Set, MVLScanRelaxSet, MVLSlabSet, MatPESStaticSet, VaspInputGenerator, VaspInputSet
VaspDictSet. Default: MPStaticSet. For further info see pymatgen.io.vasp.sets
Default:
'MPStaticSet'
wannier90¶
Build wannier90 template input file from Abinit input/output file. possibly with electron bands.
abinp.py wannier90 [-h] filepath
Positional Arguments¶
- filepath
File with the crystalline structure (netcdf, cif, POSCAR, input files …)
lobster¶
Build and print Lobster input file from directory with files file (for pseudos) and GSR.nc output file (multidatasets are not allowed). Supports also directory with vasprun.xml and POTCAR file.
abinp.py lobster [-h] dirpath
Positional Arguments¶
- dirpath
Directory with input files required by COMMAND.
slurm¶
Print template for Slurm submmission script
abinp.py slurm [-h]