- -

Source code for pymatgen.cli.pmg_query

-# coding: utf-8
-# Copyright (c) Materials Virtual Lab.
-# Distributed under the terms of the BSD License.
-
-
-"""
-Implementation for `pmg query` CLI.
-"""
-
-from pymatgen.ext.matproj import MPRester
-import json
-from monty.serialization import dumpfn
-import re
-from tabulate import tabulate
-
-
-
[docs]def do_query(args):
-    """
-    Perform query to the Materials Project
-
-    Args:
-        args (dict): Args from argparse.
-    """
-    m = MPRester()
-    try:
-        criteria = json.loads(args.criteria)
-    except json.decoder.JSONDecodeError:
-        criteria = args.criteria
-    if args.structure:
-        count = 0
-        for d in m.query(criteria, properties=["structure", "task_id"]):
-            s = d["structure"]
-            formula = re.sub(r"\s+", "", s.formula)
-            if args.structure == "poscar":
-                fname = "POSCAR.%s_%s" % (d["task_id"], formula)
-            else:
-                fname = "%s-%s.%s" % (d["task_id"], formula, args.structure)
-            s.to(filename=fname)
-            count += 1
-        print("%d structures written!" % count)
-    elif args.entries:
-        entries = m.get_entries(criteria)
-        dumpfn(entries, args.entries)
-        print("%d entries written to %s!" % (len(entries), args.entries))
-    else:
-        props = ["e_above_hull", "spacegroup"]
-        props += args.data
-        entries = m.get_entries(criteria, property_data=props)
-        t = []
-        headers = ["mp-id", "Formula", "Spacegroup", "E/atom (eV)",
-                   "E above hull (eV)"] + args.data
-        for e in entries:
-            row = [e.entry_id, e.composition.reduced_formula,
-                   e.data["spacegroup"]["symbol"],
-                   e.energy_per_atom, e.data["e_above_hull"]]
-            row += [e.data[s] for s in args.data]
-
-            t.append(row)
-
-        t = sorted(t, key=lambda x: x[headers.index("E above hull (eV)")])
-        print(tabulate(t, headers=headers, tablefmt="pipe", floatfmt=".3f"))

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