Scheduled maintenance on Monday 2019-06-24 between 10:00-11:00 CEST

g09 tests

parent bfe3311f

Too many changes to show.

To preserve performance only 1000 of 1000+ files are displayed.

......@@ -5,7 +5,7 @@ from nomadcore.caching_backend import CachingLevel
import os, sys, json, logging
import numpy as np
# description of the input
# description of the output
mainFileDescription = SM(
name = 'root',
weak = True,
......@@ -40,14 +40,22 @@ mainFileDescription = SM(
),
SM(name = 'charge_multiplicity',
sections = ['section_system_description','gaussian_section_labels'],
startReStr = r"\s*Symbolic Z-matrix:",
subMatchers = [
startReStr = r"\s*Charge =",
subFlags = SM.SubFlags.Sequenced,
forwardMatch = True,
subMatchers = [
SM(r"\s*Charge =\s*(?P<total_charge>[-+0-9]+) Multiplicity =\s*(?P<target_multiplicity>[0-9]+)"),
SM(r"\s*(?P<gaussian_atom_label>\D{1,2}?(?=\s*[0-9,-]))",repeats = True),
SM(r"\s*(?P<gaussian_atom_label>\w{1,2}(?=\s))",repeats = True),
SM(r"\s*Variables:|\s*NAtoms=|\s*Z-MATRIX"),
SM(r"\s*"),
]
SM(r"\sModel"),
SM(r"\sShort"),
SM(r"\s*Atom"),
SM(r"\s*\d\d?\d?\s{7,8}?[A-Za-z-]", repeats = True),
SM(r"\s*Generated"),
SM(r"\sNo Z-Matrix found in file|\sZ-Matrix found in file"),
SM(r"\sRedundant internal coordinates found in file"),
SM(r"\s*(?P<gaussian_atom_label>([A-Za-z][A-Za-z]|[A-WYZa-wyz]|\d\d?\d?))[^A-Za-z]", repeats=True),
SM(r"\sRecover connectivity data from disk."),
SM(r"\s*Variables:|\s*------|\s*\r?\n")
]
),
SM(name = 'geometry',
sections = ['section_system_description','gaussian_section_geometry'],
......
# SP, RHF/STO-3G punch=archive trakio scf=conventional
Gaussian Test Job 00
Water with archiving
0 1
O
H 1 0.96
H 1 0.96 2 109.471221
This diff is collapsed.
#P TEST STO-3G COMPLEX pop=full scf=tight
Gaussian Test Job 01
SINGLET DELTA STO-3G//STO-3G DIOXYGEN
0 1
O
O 1 R
R 1.220
This diff is collapsed.
#p rohf/4-31g pop=(reg,npa) test force scf=conventional
Gaussian Test Job 002 (Part 1):
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L502
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p rohf/4-31g test force
Gaussian Test Job 002 (Part 2):
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L502
in-core
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p rohf/4-31g test force scf=noincore
Gaussian Test Job 002 (Part 3):
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L502
direct
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p rohf/4-31g test force scf=noincore raff
Gaussian Test Job 002 (Part 4):
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L502
direct, raff
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p rohf/4-31g test force scf=noincore noraff
Gaussian Test Job 002 (Part 5):
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L502
direct, reg ints
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p rohf/4-31g test force scf=noincore iop(5/29=3)
Gaussian Test Job 002 (Part 6):
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L502
direct, mixed ints
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p gvb(0)/4-31g pop=(reg,npa) test force scf=conventional
Gaussian Test Job 002 (Part 7)
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L506
conventional SCF
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p gvb(0)/4-31g test force
Gaussian Test Job 002 (Part 8)
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE using L506
in-core
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p gvb(0)/4-31g test force scf=noincore noraff
Gaussian Test Job 002 (Part 9)
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE, using L506
direct, regular ints
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p gvb(0)/4-31g test force scf=noincore raff
Gaussian Test Job 002 (Part 10)
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE, using L506
direct, raff ints
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
--Link1--
#p gvb(0)/4-31g test force scf=noincore iop(5/29=3)
Gaussian Test Job 002 (Part 10)
METHYL RADICAL,C3V,2-A-1,UHF/4-31G STRUCTURE, using L506
direct, mixed ints
0,2
C
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,120.,0
H,1,R,2,A,3,-120.,0
R=1.07046
A=90.08384
This diff is collapsed.
#P TEST 3-21G SCFDM
Gaussian Test Job 03
STEEPEST DESCENT SCF 3-21G//3-21G ETHYLENE
0,1
C
C,1,CC
H,1,CH,2,HCC
H,1,CH,2,HCC,3,180.,0
H,2,CH,1,HCC,3,180.,0
H,2,CH,1,HCC,4,180.,0
CC=1.31477
CH=1.07363
HCC=121.8867