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Added qp_json
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@ -42,13 +42,15 @@ import sys, os
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import scipy
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import scipy
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import scipy.stats
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import scipy.stats
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from math import sqrt, gamma, exp
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from math import sqrt, gamma, exp
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import json
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import qp_json
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def read_data(filename,state):
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def read_data(ezfio_filename,state):
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""" Read energies and PT2 from input file """
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""" Read energies and PT2 from input file """
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with open(filename,'r') as f:
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data = qp_json.load_last(ezfio_filename)
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lines = json.load(f)['fci']
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for method in data.keys():
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x = data[method]
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lines = x
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print(f"State: {state}")
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print(f"State: {state}")
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@ -138,15 +140,15 @@ def compute(data):
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return mu, err, bias, p
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return mu, err, bias, p
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filename = sys.argv[1]
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ezfio_filename = sys.argv[1]
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print(filename)
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print(ezfio_filename)
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if len(sys.argv) > 2:
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if len(sys.argv) > 2:
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state = int(sys.argv[2])
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state = int(sys.argv[2])
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else:
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else:
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state = 1
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state = 1
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data = read_data(filename,state)
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data = read_data(ezfio_filename,state)
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mu, err, bias, _ = compute(data)
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mu, err, bias, _ = compute(data)
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print(" %s: %8.3f +/- %5.3f eV\n"%(filename, mu, err))
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print(" %s: %8.3f +/- %5.3f eV\n"%(ezfio_filename, mu, err))
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import numpy as np
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import numpy as np
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A = np.array( [ [ data[-1][1], 1. ],
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A = np.array( [ [ data[-1][1], 1. ],
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66
scripts/utility/qp_json.py
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66
scripts/utility/qp_json.py
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@ -0,0 +1,66 @@
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#!/usr/bin/env python
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import os
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import json
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def fix_json(s):
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"""Properly termitates an incomplete JSON file"""
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s = s.replace(' ','')
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s = s.replace('\n','')
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s = s.replace('\t','')
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s = s.replace(",{}",'')
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tmp = [ c for c in s if c in "[]{}" ]
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tmp = "".join(tmp)
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tmp_old = ""
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while tmp != tmp_old:
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tmp_old = tmp
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tmp = tmp.replace("{}","")
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tmp = tmp.replace("[]","")
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while s[-1] in [ ',', '\n', ' ', '\t' ]:
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s = s[:-1]
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tmp = [ c for c in tmp ]
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tmp.reverse()
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for c in tmp:
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if c == '[': s += "]"
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elif c == '{': s += "}"
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return s
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def load(filename):
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"""Loads a JSON file after calling the fix_json function."""
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with open(filename,'r') as f:
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data = f.read()
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new_data = fix_json(data)
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return json.loads(new_data)
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def load_all(ezfio_filename):
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"""Loads all JSON files of an EZFIO."""
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d = {}
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prefix = ezfio_filename+'/json/'
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for filename in [ x for x in os.listdir(prefix) if x.endswith(".json")]:
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d[filename] = load(prefix+filename)
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return d
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def load_last(ezfio_filename):
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"""Loads last JSON file of an EZFIO."""
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d = {}
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prefix = ezfio_filename+'/json/'
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l = [ x for x in os.listdir(prefix) if x.endswith(".json")]
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l.sort()
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filename = l[-1]
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print(filename)
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return load(prefix+filename)
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def fix(ezfio_filename):
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"""Fixes all JSON files in an EZFIO."""
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d = load_all(ezfio_filename)
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prefix = ezfio_filename+'/json/'
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for filename in d.keys():
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with open(prefix+filename, 'w') as json_file:
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json.dump(d[filename], json_file)
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