MaginnGroup Cassandra issues

MaginnGroup / Cassandra

Cassandra is a Monte Carlo package to conduct atomistic simulations.

https://cassandra.nd.edu/

GNU General Public License v3.0

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issues

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Extreme efficiency enhancements

#151 rwsmith7531 opened 5 months ago
0
Make # Charge_Style a required keyword

#150 emarinri opened 10 months ago
0
Chemical potential of ring molecules is not consistent

#149 skvaraj2 opened 1 year ago
2
Incomplete accounting for fragment energy in CBMC moves

#148 rwsmith7531 opened 1 year ago
4
RB torsions

#147 rwsmith7531 closed 6 months ago
0
Add support for RB torsions

#146 rwsmith7531 closed 6 months ago
0
Upgrade gcc and gfortran versions used for Azure Pipelines CI runs.

#145 rwsmith7531 closed 1 year ago
0
Azure pipelines gfortran version is outdated for MacOS

#144 rwsmith7531 closed 1 year ago
0
Settings of GEMC-NVT simulation of water, hard to reach eqilibrium

#143 qqlovekerry opened 1 year ago
0
How to calculate the chemical potential of water at different temperatures?

#142 qqlovekerry opened 1 year ago
2
Add atompair overlap radii and energy table and ability to read XTC trajectory files.

#141 rwsmith7531 closed 6 months ago
5
Add atompair-specific overlap radii for use in Widom insertions

#140 rwsmith7531 closed 6 months ago
0
Use precalculated atom pair energy table to estimate CBMC energies

#139 rwsmith7531 closed 6 months ago
0
Add XTC trajectory file reading capablility to Cassandra

#138 rwsmith7531 closed 6 months ago
0
Running time of GCMC simulation does not scale with core numbers well, parrallel efficiency problem

#137 qqlovekerry closed 1 year ago
2
Insertion of a huge number of molecules in a GCMC simulation

#136 camjjr closed 1 year ago
5
Update CI

#135 emarinri closed 1 year ago
0
Fix CBMC dihedral selection

#134 rwsmith7531 closed 1 year ago
0
High-energy CBMC dihedral trials incorrectly not flagged as overlap

#133 rwsmith7531 closed 1 year ago
0
Error about dep.mk during compilation with make

#132 qqlovekerry opened 2 years ago
3
Add the size-weighted mixing rule

#131 emarinri opened 2 years ago
0
Validate log volume moves implementation

#130 emarinri opened 2 years ago
0
Fix GEMC examples and prevent log volume moves

#129 emarinri closed 2 years ago
0
Inconsistent value of pressure in GCMC

#128 camjjr closed 2 years ago
6
Address various floating-point exceptions

#127 emarinri closed 2 years ago
0
Floating-point exceptions

#126 emarinri closed 2 years ago
0
Add error for converting non-numeric strings to numbers.

#125 rwsmith7531 closed 2 years ago
0
Chargeless Widom insertion species with ewald fix

#124 rwsmith7531 closed 2 years ago
0
Functions for converting strings to numbers don't verify that the string is a valid number.

#123 rwsmith7531 closed 2 years ago
0
Unreasonable Widom insertion results when inserting chargeless species in system with partial charges with ewald

#122 rwsmith7531 closed 2 years ago
0
lammpstrj converter script argument type fix

#121 rwsmith7531 closed 2 years ago
0
Wrong data type for lammpstrjconvert.py input argument nmols.

#120 rwsmith7531 closed 2 years ago
0
No broken bonds in input XYZ

#119 emarinri closed 2 years ago
0
No broken molecules in the input XYZ

#118 emarinri closed 2 years ago
0
Include single point energies calculations from LAMMPS or other MD code as unit tests

#117 emarinri opened 2 years ago
0
Fix solids conect

#116 emarinri closed 2 years ago
0
Create tests for mcfgen.py

#115 emarinri opened 2 years ago
0
Improve ring identification in mcfgen.py

#114 emarinri opened 2 years ago
0
Improve miscellaneous things regarding solid simulations

#113 emarinri closed 2 years ago
0
Improve solids setup using mcfgen.py

#112 emarinri closed 2 years ago
0
Number of k-vectors is not consistent between orthogonal and cubic boxes

#111 emarinri opened 2 years ago
0
Minimium image distance in a triclinic box

#110 ryangmullen opened 2 years ago
1
Energy calculation in Cassandra

#109 ashomali closed 2 years ago
2
Replace int64 seeds with int32 seeds in examples and tests

#108 rwsmith7531 closed 3 years ago
0
Correct examples to only use seeds that can be stored as INT32

#107 rwsmith7531 closed 3 years ago
0
Add trajectory reader and enhance Widom insertion support.

#106 rwsmith7531 closed 2 years ago
1
Add counters for core overlap in Widom insertions.

#105 rwsmith7531 closed 2 years ago
0
Update counters related to Widom insertions to INT64

#104 rwsmith7531 closed 2 years ago
0
Add the ability to read and operate with pregenerated trajectories.

#103 rwsmith7531 closed 2 years ago
0
Update/azp

#102 rsdefever closed 3 years ago
0