mdkits 0.1.8__tar.gz → 0.1.9__tar.gz

{mdkits-0.1.8 → mdkits-0.1.9}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: mdkits
-Version: 0.1.8
+Version: 0.1.9
 Summary: kits for md or dft
 License: MIT
 Keywords: molecular dynamics,density functional theory

{mdkits-0.1.8 → mdkits-0.1.9}/pyproject.toml

@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "mdkits"
-version = "0.1.8"
+version = "0.1.9"
 description = "kits for md or dft"
 readme = "README.md"
 authors = ["jxxcr <jixxcr@qq.com>"]

{mdkits-0.1.8 → mdkits-0.1.9}/src/mdkits/build_cli/build_bulk.py

@@ -1,6 +1,6 @@
 #!/usr/bin/env python3
 
-import click
+import click, os
 from ase.build import bulk
 import numpy as np
 
@@ -27,7 +27,9 @@ def main(symbol, cs, a, b, c, alpha, covera, u, orth, cubic):
     #    a = args.a
     atoms = bulk(symbol, cs, a=a, b=b, c=c, alpha=alpha, covera=covera, u=u, orthorhombic=orth, cubic=cubic)
 
-    atoms.write(f"{symbol}_{cs}.cif", format='cif')
+    o = f"{symbol}_{cs}.cif"
+    atoms.write(o, format='cif')
+    print(os.path.abspath(o))
 
 
 if __name__ == '__main__':

{mdkits-0.1.8 → mdkits-0.1.9}/src/mdkits/build_cli/build_cli.py

@@ -9,6 +9,8 @@ from mdkits.build_cli import (
     build_surface,
     adsorbate,
     build_solution,
+    cut_surface,
+    supercell,
 )
 
 
@@ -23,6 +25,8 @@ cli_build.add_command(build_bulk.main)
 cli_build.add_command(build_surface.main)
 cli_build.add_command(adsorbate.main)
 cli_build.add_command(build_solution.main)
+cli_build.add_command(cut_surface.main)
+cli_build.add_command(supercell.main)
 
 if __name__ == '__main__':
     cli_build()

{mdkits-0.1.8 → mdkits-0.1.9}/src/mdkits/build_cli/build_surface.py

@@ -19,7 +19,7 @@ def surface_check(obj, surface_type):
 @click.option('-c', type=float, help='extra hcp lattice constant. if specified, it overrides the expermental lattice constant of the element. Default is ideal ratio: sqrt(8/3)', default=np.sqrt(8/3), show_default=True)
 @click.option('--thickness', type=float, help='Thickness of the layer, for mx2 and graphene')
 @click.option('--orth', is_flag=True, help='if specified and true, forces the creation of a unit cell with orthogonal basis vectors. if the default is such a unit cell, this argument is not supported')
-@click.option('--vacuum', type=float, help='designate vacuum of surface, default is None', default=0.0)
+@click.option('--vacuum', type=float, help='designate vacuum of surface, default is None', default=0.0, show_default=True)
 def main(symbol, surface, size, kind, a, c, thickness, orth, vacuum):
     #if args.primitive:
     #    a = args.a * 0.7071 * 2

mdkits-0.1.9/src/mdkits/build_cli/cut_surface.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+
+from ase import build
+import click, os
+from mdkits.util import arg_type, out_err
+from mdkits.build_cli import supercell
+
+
+@click.command(name='cut')
+@click.argument('atoms', type=arg_type.Structure)
+@click.option('--face', type=click.Tuple([int, int, int]), help='face index')
+@click.option('--size', type=click.Tuple([int, int, int]), help='surface size')
+@click.option('--vacuum', type=float, help='designate vacuum of surface, default is None', default=0.0, show_default=True)
+@click.option('--cell', type=arg_type.Cell, help='set xyz file cell, --cell x,y,z,a,b,c')
+def main(atoms, face, vacuum, size, cell):
+    """cut surface"""
+    out_err.check_cell(atoms, cell)
+
+    surface = build.surface(atoms, face, size[2], vacuum=vacuum/2)
+    super_surface = supercell.supercell(surface, size[0], size[1], 1)
+
+    o = f"{atoms.filename.split('.')[-2]}_{face[0]}{face[1]}{face[2]}_{size[0]}{size[1]}{size[2]}.cif"
+    super_surface.write(o)
+    print(os.path.abspath(o))
+
+
+if __name__ == '__main__':
+    main()

mdkits-0.1.9/src/mdkits/build_cli/supercell.py

@@ -0,0 +1,41 @@
+#!/usr/bin/env python3
+
+from ase.io import read
+import click, os
+import numpy as np
+from ase.build import make_supercell
+from mdkits.util import (
+    structure_parsing,
+    encapsulated_ase,
+    cp2k_input_parsing,
+    arg_type,
+    out_err,
+    )
+
+
+def supercell(atom, x, y, z):
+    P = [ [x, 0, 0], [0, y, 0], [0, 0, z] ]
+    super_atom = make_supercell(atom, P)
+    return super_atom
+
+
+@click.command(name='supercell')
+@click.argument('atoms', type=arg_type.Structure)
+@click.argument('super', type=click.Tuple([int, int, int]), default=(1, 1, 1))
+@click.option('--cell', type=arg_type.Cell, help='set cell, a list of lattice, --cell x,y,z or x,y,z,a,b,c')
+def main(atoms, super, cell):
+    """make a supercell"""
+
+    out_err.check_cell(atoms, cell)
+
+    atoms.set_pbc(True)
+    atoms.wrap()
+    super_atom = supercell(atoms, super[0], super[1], super[2])
+
+    o = f"{atoms.filename.split('.')[-2]}_{super[0]}{super[1]}{super[2]}.cif"
+    super_atom.write(o)
+    print(os.path.abspath(o))
+
+
+if __name__ == '__main__':
+    main()

{mdkits-0.1.8 → mdkits-0.1.9}/src/mdkits/util/arg_type.py

@@ -52,7 +52,7 @@ class StructureType(click.ParamType):
                     cell = cp2k_input_parsing.parse_cell()
                     atoms.set_cell(cell)
 
-                atoms.filename = value.replace('./', '').replace('.\\', '')
+                atoms.filename = value.replace('./', '').replace('.\\', '').split('/')[-1]
                 return atoms
             else:
                 self.fail(f"{value} is not exists", param, ctx)

{mdkits-0.1.8 → mdkits-0.1.9}/src/mdkits/util/out_err.py

@@ -11,7 +11,9 @@ def cell_output(cell: list):
 
 
 def check_cell(atoms, cell):
-    if np.array_equal(atoms.cell.cellpar(), np.array([0., 0., 0., 90., 90., 90.])) and cell is not None:
+    if not np.array_equal(atoms.cell.cellpar(), np.array([0., 0., 0., 90., 90., 90.])):
+        cell_output(atoms.cell.cellpar())
+    elif np.array_equal(atoms.cell.cellpar(), np.array([0., 0., 0., 90., 90., 90.])) and cell is not None:
         atoms.set_cell(cell)
     else:
         raise ValueError("can't parse cell please use --cell set cell")

mdkits-0.1.8/src/mdkits/build_cli/cut_surface.py

@@ -1,38 +0,0 @@
-#!/usr/bin/env python3
-
-from ase import io, build
-import argparse
-from util import encapsulated_ase
-
-
-def parse_size(s):
-    return [int(x) for x in s.replace(',', ' ').split()]
-
-def parse_size1(s):
-    return [float(x) for x in s.replace(',', ' ').split()]
-
-
-def parse_argument():
-    parser = argparse.ArgumentParser(description='cut surface of structure')
-    parser.add_argument('filename', type=str, help='init structure filename')
-    parser.add_argument('--face', type=parse_size, help='face index')
-    parser.add_argument('--vacuum', type=float, help='designate vacuum of surface, default is None', default=0.0)
-    parser.add_argument('--size', type=parse_size, help='surface size')
-    parser.add_argument('--coord', help='coord format', action='store_true')
-    parser.add_argument('--cell', type=parse_size1, help='set xyz file cell, --cell x,y,z,a,b,c')
-
-    return parser.parse_args()
-
-
-def main():
-    args = parse_argument()
-    atoms = encapsulated_ase.atoms_read_with_cell(args.filename, cell=args.cell, coord_mode=args.coord)
-    surface = build.surface(atoms, args.face, args.size[2], vacuum=args.vacuum/2)
-    super_cell = [[args.size[0], 0, 0], [0, args.size[1], 0], [0, 0, 1]]
-    super_surface = build.make_supercell(surface, super_cell)
-
-    super_surface.write(f"{args.filename.split('.')[-2].split('/')[-1]}_{args.face[0]}{args.face[1]}{args.face[2]}.cif")
-
-
-if __name__ == '__main__':
-    main()

mdkits-0.1.8/src/mdkits/cli/supercell.py

@@ -1,72 +0,0 @@
-#!/usr/bin/env python3
-
-from ase.io import read
-import argparse, os
-import numpy as np
-from ase.build import make_supercell
-from util import (
-    structure_parsing,
-    encapsulated_ase,
-    cp2k_input_parsing
-    )
-
-
-def supercell(atom, x, y, z):
-    P = [ [x, 0, 0], [0, y, 0], [0, 0, z] ]
-    super_atom = make_supercell(atom, P)
-    return super_atom
-
-
-def parse_cell(s):
-    return [float(x) for x in s.replace(',', ' ').split()]
-
-
-def super_cell(s):
-    super_cell = [int(x) for x in s.replace(',', ' ').split()]
-    leng = len(super_cell)
-    if leng == 2:
-        super_cell.append(1)
-    elif leng == 3:
-        pass
-    else:
-        print('wrong super cell size')
-        exit(1)
-
-    return super_cell
-
-
-def parse_argument():
-    parser = argparse.ArgumentParser(description='make a supercell')
-
-    parser.add_argument('input_file_name', type=str, help='input file name')
-    parser.add_argument('super', type=super_cell, help='super cell size, a,b,c')
-    parser.add_argument('-o', type=str, help='output file name, default is "super.cif"', default='super.cif')
-    parser.add_argument('--cp2k_input_file', type=str, help='input file name of cp2k, default is "input.inp"', default='input.inp')
-    parser.add_argument('--coord', help='coord format', action='store_true')
-    parser.add_argument('--cell', type=parse_cell, help='set cell, a list of lattice, --cell x,y,z or x,y,z,a,b,c')
-
-    return parser.parse_args()
-
-
-def main():
-    args = parse_argument()
-    if args.input_file_name == None:
-        print('give a xyz file')
-        sys.exit()
-
-    atom = encapsulated_ase.atoms_read_with_cell(args.input_file_name, cell=args.cell, coord_mode=args.coord)
-    atom.set_pbc(True)
-    atom.wrap()
-    super_atom = supercell(atom, args.super[0], args.super[1], args.super[2])
-
-    suffix = args.o.split('.')[-1]
-    if suffix == 'data':
-        super_atom.write(f'{args.o}', format='lammps-data', atom_style='atomic')
-    else:
-        super_atom.write(f'{args.o}')
-
-    print(os.path.abspath(args.o))
-
-
-if __name__ == '__main__':
-    main()