berquist

# Copyright (c) 2012 - 2017, Lars Bilke
# All rights reserved.
#
# Redistribution and use in source and binary forms, with or without modification,
# are permitted provided that the following conditions are met:
#
# 1. Redistributions of source code must retain the above copyright notice, this
#    list of conditions and the following disclaimer.
#
# 2. Redistributions in binary form must reproduce the above copyright notice,

berquist

---
# yamllint disable rule:line-length
name: CI

# yamllint disable-line rule:truthy
on:
  push:
    branches:
      - "master"
  pull_request:

berquist

molecule {
O 0.000000000 0.000000000 0.369372944
H -0.783975899 0.000000000 -0.184666472
H 0.783975899 0.000000000 -0.184686472
}

set {
    basis sto-3g
    scf_type direct
    df_scf_guess false

berquist

setting up inventory plugins
Parsed my.host.name, inventory source with host_list plugin
Loading callback plugin minimal of type stdout, v2.0 from /Users/berquist/.anaconda/lib/python3.7/site-packages/ansible/plugins/callback/minimal.py
META: ran handlers
<my.host.name> ESTABLISH SSH CONNECTION FOR USER: None
<my.host.name> SSH: EXEC ssh -vvv -C -o ControlMaster=auto -o ControlPersist=60s -o KbdInteractiveAuthentication=no -o PreferredAuthentications=gssapi-with-mic,gssapi-keyex,hostbased,publickey -o PasswordAuthentication=no -o ConnectTimeout=10 -o ControlPath=/Users/berquist/.ansible/cp/5d0106c4a2 my.host.name '/bin/sh -c '"'"'echo ~ && sleep 0'"'"''
<my.host.name> (0, b'/nas/home/berquist\n', b'OpenSSH_7.9p1, LibreSSL 2.7.3\r\ndebug1: Reading configuration data /Users/berquist/.ssh/config\r\ndebug1: /Users/berquist/.ssh/config line 3: Applying options for *\r\ndebug1: Reading configuration data /etc/ssh/ssh_config\r\ndebug1: /etc/ssh/ssh_config line 48: Applying options for *\r\ndebug1: auto-mux: Trying e

berquist

"""Adapted from https://stackoverflow.com/a/53664580/3249688"""

import numpy as np
from keras.preprocessing import sequence
from keras.models import Sequential
from keras.layers import Dense, Dropout, Embedding, LSTM, Bidirectional
from keras.datasets import imdb


def load_data(n_unique_words=None, maxlen=None):

berquist

-------------------------------------------------------------------------------------------------------------- benchmark 'Serialization': 54 tests ---------------------------------------------------------------------------------------------------------------
Name (time in ns)                                  Min                         Max                       Mean                     StdDev                     Median                        IQR              Outliers             OPS            Rounds  Iterations
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
empty dict (0001_as_list)                     321.4286 (1.0)            3,571.4286 (1.19)            416.9956 (1.0)             121.8451 (1.0)             392.8571 (1.00)             71.4286 (1.64)      4815;5086  2,398,106.7479 (1.0)       90910 

berquist

------------------------------------------------------------------------------- benchmark 'Create empty': 4 tests --------------------------------------------------------------------------------
Name (time in ns)          Min                   Max                Mean             StdDev              Median                IQR            Outliers  OPS (Mops/s)            Rounds  Iterations
--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
frozenset              36.0000 (1.0)        953.0000 (1.0)       42.2910 (1.0)      13.2559 (1.0)       40.0000 (1.0)       2.0000 (1.0)     1269;1906       23.6457 (1.0)       24391        1000
set                    50.0000 (1.39)       990.0000 (1.04)      66.6269 (1.58)     24.5312 (1.85)      60.0000 (1.50)     10.0000 (5.00)      916;968       15.0090 (0.63)      50001         100
function_call          71.4286 (1.98)     1,214.2

berquist

import pandas as pd

from cclib.io import ccread
from cclib.parser import data
from cclib.parser import logfileparser


def ccframe(ccobjs, *args, **kwargs):
    """Write data parsed by cclib from one or more outputfiles to a
    pandas.DataFrame.

berquist

commit 959d3808839b8c543cdf5594df134412eccd4b78
tree 0591af3110fb700dc4b46c77003034aace9d232b
parent b2d0628c231e483060c4b490ce538082ac1dc20b
author Eric Berquist <eric.berquist@gmail.com> 1459020655 -0400
committer Eric Berquist <eric.berquist@gmail.com> 1470180972 -0400

    MOLCAS: Start parser.

diff --git a/data/Molcas/basicMolcas8.0/C_bigbasis.in b/data/Molcas/basicMolcas8.0/C_bigbasis.in
new file mode 100644

berquist

commit 959d3808839b8c543cdf5594df134412eccd4b78
tree 0591af3110fb700dc4b46c77003034aace9d232b
parent b2d0628c231e483060c4b490ce538082ac1dc20b
author Eric Berquist <eric.berquist@gmail.com> 1459020655 -0400
committer Eric Berquist <eric.berquist@gmail.com> 1470180972 -0400

    MOLCAS: Start parser.

diff --git a/data/Molcas/basicMolcas8.0/C_bigbasis.in b/data/Molcas/basicMolcas8.0/C_bigbasis.in
new file mode 100644