Generalized Atomic Simulation Environment Input/Output
Split from GASE project
Using highly extensive code to read all kinds of chemical files, transform to a Atoms object.
Regular expression is the core to parse all files.
Python module parse for Fix Format
- xyz
- json
- gromacs/.gro [http://manual.gromacs.org/archive/5.0.3/online/gro.html]
- .gjf/.com gaussian input file
- .log/.out gaussian output file/adf output file/nwchem output file
- .top/.itp gromacs topology file
- .vasp/POSCAR/CONTCAR/ vasp POSITION file
- OUTCAR vasp OUTPUT file
- vasprun.xml vasprun xml file
default vasp potential
{
"Ac": "Ac",
"Ag": "Ag",
"Al": "Al",
"Am": "Am",
"Ar": "Ar",
"As": "As",
"At": "At_d",
"Au": "Au",
"B": "B",
"Ba": "Ba_sv",
"Be": "Be",
"Bi": "Bi_d",
"Br": "Br",
"C": "C",
"Ca": "Ca_sv",
"Cd": "Cd",
"Ce": "Ce",
"Cl": "Cl",
"Cm": "Cm",
"Co": "Co",
"Cr": "Cr_pv",
"Cs": "Cs_sv",
"Cu": "Cu",
"Dy": "Dy_3",
"Er": "Er_3",
"Eu": "Eu_2",
"F": "F",
"Fe": "Fe",
"Fr": "Fr_sv",
"Ga": "Ga_d",
"Gd": "Gd_3",
"Ge": "Ge_d",
"H": "H",
"He": "He",
"Hf": "Hf_pv",
"Hg": "Hg",
"Ho": "Ho_3",
"I": "I",
"In": "In_d",
"Ir": "Ir",
"K": "K_sv",
"Kr": "Kr",
"La": "La",
"Li": "Li_sv",
"Lu": "Lu_3",
"Mg": "Mg",
"Mn": "Mn_pv",
"Mo": "Mo_sv",
"N": "N",
"Na": "Na_pv",
"Nb": "Nb_sv",
"Nd": "Nd_3",
"Ne": "Ne",
"Ni": "Ni",
"Np": "Np",
"O": "O",
"Os": "Os",
"P": "P",
"Pa": "Pa",
"Pb": "Pb_d",
"Pd": "Pd",
"Pm": "Pm_3",
"Po": "Po_d",
"Pr": "Pr_3",
"Pt": "Pt",
"Pu": "Pu",
"Ra": "Ra_sv",
"Rb": "Rb_sv",
"Re": "Re",
"Rh": "Rh_pv",
"Rn": "Rn",
"Ru": "Ru_pv",
"S": "S",
"Sb": "Sb",
"Sc": "Sc_sv",
"Se": "Se",
"Si": "Si",
"Sm": "Sm_3",
"Sn": "Sn_d",
"Sr": "Sr_sv",
"Ta": "Ta_pv",
"Tb": "Tb_3",
"Tc": "Tc_pv",
"Te": "Te",
"Th": "Th",
"Ti": "Ti_sv",
"Tl": "Tl_d",
"Tm": "Tm_3",
"U": "U",
"V": "V_sv",
"W": "W_pv",
"Xe": "Xe",
"Y": "Y_sv",
"Yb": "Yb_2",
"Zn": "Zn",
"Zr": "Zr_sv"
}- customized symbols
- numbers symbols
- charge
- spin
- comments
- atoms size