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jhrmnn
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pyberny
Molecular structure optimizer
Mozilla Public License 2.0
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How to use pyberny in ASE ?
#38
QuantumMisaka
opened
1 month ago
1
Removed dev dependencies from dependencies
#37
coltonbh
closed
1 year ago
3
Please add to README how to run tests
#36
yurivict
closed
2 years ago
7
Issue on getting started
#35
andresilvapimentel
closed
3 years ago
1
Generation of internal coordinates when covalent radii are missing
#33
kjelljorner
opened
5 years ago
3
Finish coordinate weighting
#32
jhrmnn
opened
5 years ago
0
Documentation
#31
litman90
closed
5 years ago
4
Implement Linear bends
#30
jhrmnn
opened
5 years ago
10
Conform to Standard method
#29
jhrmnn
opened
5 years ago
0
Implement Quasi-rotation method
#28
jhrmnn
opened
5 years ago
0
Implement Scaled RFO method
#27
jhrmnn
opened
5 years ago
0
Implement Flowchart Hessian update
#26
jhrmnn
opened
5 years ago
0
what is wrong with providing setup.py?
#25
flokno
closed
5 years ago
5
Minor: scale parameter is not actually used; it is hardcoded
#24
mjw99
closed
5 years ago
1
Optimisation failure with flat potential energy surface near minimum
#23
mjw99
opened
5 years ago
11
on_sphere status
#22
mjw99
closed
5 years ago
2
Use only dihedrals in which angles are larger than 45 degrees?
#21
jhrmnn
opened
5 years ago
0
Check for hydrogen bonds
#20
jhrmnn
opened
5 years ago
0
fixed a bug in building the dihedral list
#19
zwang123
closed
5 years ago
6
Fix for issue #17
#18
mjw99
closed
6 years ago
1
ufunc 'bitwise_or' not supported in quart_min()
#17
mjw99
closed
6 years ago
0
Anaconda Cloud deployments?
#16
mjw99
closed
6 years ago
3
Handle symmetry
#15
jhrmnn
opened
6 years ago
0
Coordinate constraints
#14
jhrmnn
opened
6 years ago
0
option to pass in initial hessian
#13
jordangarside
opened
6 years ago
6
Ghost atoms
#12
jhrmnn
closed
6 years ago
0
Fix for issue #10
#11
mjw99
closed
6 years ago
1
optimization blow-up for a sugar molecule
#10
jhrmnn
closed
6 years ago
16
Ghost atom
#9
sunqm
opened
6 years ago
3
Math Findroot function error
#8
sunqm
closed
6 years ago
2
Crash for small molecule
#7
sunqm
closed
6 years ago
0
Diverging energy with Mopac
#6
jhrmnn
closed
6 years ago
6
Finish implementation for crystals
#5
jhrmnn
opened
7 years ago
1
Transition state search
#4
isayev
opened
7 years ago
4
"Transformation did not converge". Units?
#3
andersx
closed
7 years ago
5
Missing test framework
#2
jhrmnn
closed
6 years ago
5
Python2 import error
#1
andersx
closed
7 years ago
2