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ajkerr0
/
kappa
A python package to calculate thermal conductivity across molecular interfaces.
MIT License
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Major rework of forcefields needed
#110
ajkerr0
opened
6 years ago
0
Should be able to remove zero modes more easily
#109
ajkerr0
opened
6 years ago
0
Redundant build code in molecule.py
#108
ajkerr0
opened
6 years ago
0
Consider a different recursive algorithm to accumulate the desired number of valence states in bond type assignment
#107
ajkerr0
opened
6 years ago
0
Bug fixes to LAMMPS template and optimization
#106
tab10
closed
7 years ago
0
Program crashes on CNT generation for tubes with length != 3 and radius != 1
#105
tab10
closed
6 years ago
1
Added SLURM template and LAMMPS template along with a batch SLURM sub…
#104
tab10
closed
7 years ago
0
Updates to LAMMPS example script
#103
tab10
closed
7 years ago
0
Added LAMMPS molecule export functionality
#102
tab10
closed
7 years ago
0
Calculations using kappa
#101
Petlas
closed
7 years ago
5
Missing simple repeated molecule combination function
#100
ajkerr0
closed
7 years ago
0
Updated MD package
#99
tab10
closed
7 years ago
0
Dihedral ff parameters do not get assigned as intended in some molecules
#98
ajkerr0
opened
7 years ago
0
CNTs (armchair) have one section deformed initially
#97
tab10
closed
7 years ago
0
Enhancements to MD export
#96
tab10
closed
7 years ago
0
Updates
#95
tab10
closed
7 years ago
0
Debugs
#94
tab10
closed
7 years ago
0
Updating from Alex
#93
tab10
closed
7 years ago
0
Merge pull request #1 from ajkerr0/master
#92
tab10
closed
7 years ago
2
Need to store 'grid' values based on parameterization, allow for plotting.
#91
ajkerr0
closed
7 years ago
1
Missing special consideration of special chemical groups in parameter assignment
#90
ajkerr0
opened
7 years ago
3
Consider performing green's function coefficient calculation in separate package
#89
ajkerr0
closed
7 years ago
2
Memory problem storing parameters from parsing, particular dihedral parameters.
#88
ajkerr0
closed
7 years ago
1
Consider hydrogenating every carbon base structure
#87
ajkerr0
closed
7 years ago
1
Missing consideration of improper torsionals in energy calculations
#86
ajkerr0
opened
7 years ago
0
Inconsistent kappa values calculated
#85
ajkerr0
closed
7 years ago
4
Missing analytical Hessian calculation
#84
ajkerr0
closed
5 years ago
1
Missing forcefield parameter file implementation from AmberTools
#83
ajkerr0
closed
7 years ago
1
Forcefield object is not needed in Molecule instantiation
#82
ajkerr0
opened
8 years ago
1
Redundant functions in atom type parsing
#81
ajkerr0
closed
8 years ago
0
Stop making so many commits
#80
ajkerr0
closed
8 years ago
1
Removal needed for Calculation arguments used for minimization
#79
ajkerr0
closed
8 years ago
0
Missing handling of zero division in thermal conductivity calculation
#78
ajkerr0
closed
8 years ago
0
Missing enumeration of functionalization parameters for Calculations
#77
ajkerr0
closed
8 years ago
1
Receiving ZeroDivisionError during some conductivity calculations
#76
ajkerr0
closed
8 years ago
3
Missing routine to make chains of mixed molecular units
#75
ajkerr0
closed
7 years ago
0
Possibility in reducing the size of the thermal conductivity calculation?
#74
ajkerr0
closed
6 years ago
0
Missing total vectorization of the thermal conductivity calculation
#73
ajkerr0
opened
8 years ago
6
Missing bond type consideration in atom type perception
#72
ajkerr0
opened
8 years ago
1
Trial and error in bond order assignment function should be called successively
#71
ajkerr0
closed
8 years ago
1
Missing vectorization in bondtype perception
#70
ajkerr0
closed
8 years ago
5
Consider putting antechamber code in self-contained package
#69
ajkerr0
opened
8 years ago
0
Missing vectorized thermal conductivity calculation
#68
ajkerr0
closed
8 years ago
0
Unexpected values in thermal conductivity calculation
#67
ajkerr0
closed
8 years ago
6
Elements of Hessian matrix are unexpected in thermal conductivity calculation
#66
ajkerr0
closed
8 years ago
5
Missing bond type perception in Molecules
#65
ajkerr0
closed
8 years ago
1
Missing handling of zero-modes
#64
ajkerr0
opened
8 years ago
3
Missing plotting of participation ratios
#63
ajkerr0
closed
8 years ago
0
Missing variable heat bath temperatures
#62
ajkerr0
closed
7 years ago
3
Missing GAFF implementation
#61
ajkerr0
closed
7 years ago
2
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