Skip to main content

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 -i https://test.pypi.org/simple/ 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```

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

matgen_rester-1.4.0.tar.gz (7.7 kB view hashes)

Uploaded Source

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page