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A python wrapper for matgen dft API

Project description

matgen_rester

A python wrapper for Matgen DFT API. This code requires a python version >= 3.6

Prerequisites

The following python library must be installed to run the script

installation

pip install matgen-rester

Usage

1. import matgen_rester module

import matgen_rester as mr

example

with mr.MatgenRester(username="test",password="only for example") as m:
   ##return one structure
   structure = q.get_structure_by_matid(matid='mat_3',fields=["matid","formula"])
   ##return list of data
   list = q.get_structure_with_filter(elements="Ba-S", filter={"_nelements":"O-Ti"}, fields=['matid'], pages=5, pageno=0)
   list2 =q.get_structure_with_filter(elements="Ba-S", filter={"_voume":[0,100],"_crystal_system":["cubic","tetragonal","hexagonal","trigonal","orthorhombic","monoclinic","triclinic","amorphous"]}, fields=['matid'], pages=5, pageno=0)

attributes

  1. username, password: matgen account
  2. token: user can get token key after logged in from matgen
  3. matid: matgen id of the structure
  4. fields: return data fields, such as matid, icsd_id, formula, conventional_cell, conventional_cell_site, primitive_cell, primitive_cell_site, crystal_system, point_group,density, cif_data, magnetization, bandStructure, densityOfStates, poscar_cc, poscar_pc, same_file, poscar, kpoints_relax, kpoints_scf, kpath
  5. elements: the set of elements that the compound must have ','
  6. _nelements: the set of excluded elements that the compound must have ','

2. used in command line

example

python matgenrester.py -id mat_3

optional arguments:

  -h, --help           show this help message and exit
  -e E, --elements E    find the structures that contain the specific
                        elements, for more than one elements, connect elements
                        by '-', ex. Ba-S
  -ne NE, --nelements NE
                        find the structures that do not contain the specific
                        elements,for more than one elements, connect elements
                        by '-', ex. Ba-S
  -id ID, --matid ID    find structures that have the same matid,ex.mat_1
  -p P                  specify the number of return data
  -s S                  specify the page index after pagination
  -cs CS, --crystalSystem CS
                        filter data by its crystal system, such as cubic,tetra
                        gonal,hexagonal,trigonal,orthorhombic,monoclinic,tricl
                        inic,amorphous
  -sg SG, --spaceGroup SG
                        filter data by its space group, specify space group
                        type, such as P1,P-1,P2,P21,C2,Pm,Pc,Cm,Cc,P2/m,P21m,P
                        2/c,P21c,C2/m,C2/c,P222,P2221,P21212,P212121,C222,C222
                        1,F222,I222,I212121,Pmm2,Pmc21,Pcc2,Pma2,Pca21,Pnc2,Pm
                        n21,Pba2,Pna21,Pnn2,Cmm2,Cmc21,Ccc2,Amm2,Abm2,Ama2,Aba
                        2,Fmm2,Fdd2,Imm2,Iba2,Ima2,Pmmm,Pnnn,Pccm,Pban,Pmma,Pn
                        na,Pmna,Pcca,Pbam,Pccn,Pbcm,Pnnm,Pmmn,Pbcn,Pbca,Pnma,C
                        mmm,Cmcm,Cmca,Cccm,Cmma,Ccca,Fmmm,Fddd,Immm,Ibam,Ibcm,
                        Imma,P4,P41,P42,P43,I4,I41,P-4,I-4,P4/m,P42/m,P4/n,P42
                        /n,I4/m,I41/a,P422,P4212,P4122,P41212,P4222,P42212,P43
                        22,P43212,I422,I4212,P4mm,P4bm,P42cm,P42nm,P4cc,P4nc,P
                        42mc,P42bc,I4mm,I4cm,I41md,I41cd,P-42m,P-42c,P-421m,P-
                        421c,I-42m,I-42d,P-4m2,P-4c2,P-4b2,P-4n2,I-4m2,I-4c2,P
                        4/mmm,P4/mcc,P4/nbm,P4/nnc,P4/mbm,P4/mnc,P4/nmm,P4/ncc
                        ,P42/mmc,P42/mcm,P42/nbc,P42/nnm,P42/mbc,P42/mcm,P42/n
                        mc,P42/ncm,I4/mmm,I4/mcm,I41/amd,I41/acd,P3,P31,P32,R3
                        ,P-3,R-3,P312,P3112,P3212,P321,P3121,P3221,R32,P31m,P3
                        1c,P3m1,P3c1,R3m,R3c,P-31m,P-31c,P-3m1,P-3c1,R-3m,R-3c
                        ,P6,P61,P62,P63,P64,P65,P-6,P6/m,P63/m,P622,P6122,P622
                        2,P6322,P6422,P6522,P6mm,P6cc,P63cm,P63mc,P-6m2,P-6c2,
                        P-62m,P62c,P6/mmm,P6/mcc,P63/mcm,P63/mmc,P23,P213,F23,
                        I23,I213,Pm-3,Pn-3,Pa-3,Fm-3,Fd-3,Im-3,Ia-3,P432,P4232
                        ,P4332,P4132,F432,F4132,I432,I4132,P-43m,P-43n,F-43m,F
                        -43c,I-43m,I-43d,Pm-3m,Pn-3n,Pm-3n,Pn-3m,Fm-3m,Fm-3m,F
                        d-3m,Fd-3c,Im-3m,Ia-3d
  -v V, --volume V      filter data by its volume, specify volume scope, such
                        as 0,100
  -f F                  specify return data fields, such as matid, icsd_id,
                        formula, conventional_cell, conventional_cell_site, pr
                        imitive_cell,primitive_cell_site,crystal_system,point_
                        group,density,cif_data,magnetization, bandStructure,de
                        nsityOfStates,poscar_cc,poscar_pc,same_file,poscar,
                        kpoints_relax, kpoints_scf,kpath
  -o O                  set file for downloading
  -t T                  upload matgen token for seaching```

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