def main():
try:
from src import main
main.start()
except Exception, err: # Prevent closing
import traceback
traceback.print_exc()
raw_input("-- Error happened, press enter to close --")
def main():
try:
from src import main
main.start()
if main.update_after_shutdown: # Updater
import update, sys, os, gc
# Update
update.update()
# Close log files
logger = sys.modules["src.main"].logging.getLogger()
for handler in logger.handlers[:]:
handler.flush()
handler.close()
logger.removeHandler(handler)
except Exception, err: # Prevent closing
import traceback
traceback.print_exc()
raw_input("-- Error happened, press enter to close --")
from src import main
if __name__ == '__main__':
main.start()
def main(argv):
print("Initializing Thunder")
start()
############################################################################# # Copyright (C) 2012 Andrew Lapin, Alexander Gudulin, Michael Turusov # # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see <http://www.gnu.org/licenses/>. # # Contacts: [email protected] ############################################################################# from src.main import start if __name__ == '__main__': start(False, False)
def test_total_dft_svwn3_energy_of_he_for_the_sto_3g_basis_set(self):
total_energy = start('He.mol', 'STO-3G.gbs', ('DFT', 'S', 'VWN3'), 1)
testing.assert_approx_equal(total_energy, -2.809598595, 3)
def test_total_rhf_energy_of_ethene_for_the_3_21_g_basis_set(self):
total_energy = start('C2H4.mol', '3-21G.gbs', 'RHF', 1)
testing.assert_approx_equal(total_energy, -77.600460844, 6)
def test_total_mp2_energy_of_carbon_monoxide_for_the_sto_3g_basis_set(
self):
total_energy = start('CO.mol', 'STO-3G.gbs', 'MP2', 1)
testing.assert_approx_equal(total_energy, -111.354512528, 6)
def test_total_dft_s_energy_of_he_for_the_sto_3g_basis_set(self):
total_energy = start('He.mol', 'STO-3G.gbs', ('DFT', 'S', ''), 1)
testing.assert_approx_equal(total_energy, -2.657311972, 6)
def test_total_guhf_energy_of_oxygen_for_the_sto_3g_basis_set_with_symmetry(
self):
total_energy = start('O2.mol', 'STO-3G.gbs', 'GUHF', 1, True)
testing.assert_approx_equal(total_energy, -147.634028141, 6)
def test_total_rhf_energy_of_heh_cation_for_the_sto_3g_basis_set(self):
total_energy = start('HeH+.mol', 'STO-3G.gbs', 'RHF', 1)
testing.assert_approx_equal(total_energy, -2.84183608212, 6)
def test_total_rhf_energy_of_heh_cation_for_the_6_311_plus_g_star_star_basis_set(
self):
total_energy = start('HeH+.mol', '6-311+GPP.gbs', 'RHF', 1)
testing.assert_approx_equal(total_energy, -2.92922773384, 6)
#!/usr/bin/python3
"""
Environment Packages Installer
Copyright (C) 2017 JValck - Setarit
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
Setarit - parcks[at]setarit.com
"""
import sys
from src.main import start
if __name__ == "__main__":
start(sys.argv[1:])
#!/usr/bin/env python
'''CloudWorker Node Agent Runner'''
from src import main
if __name__ == '__main__':
main.start()
