michellab/Sire

Issues

• Tracking down `invalid_key` error in Waterswap from `zmatrixmaker.applyTemplates`

  #428 opened a year ago by ljmartin
  4

• Reporting a vulnerability

  #427 opened 2 years ago by igibek
  0

• WaterSwap causes protein structure to become warped

  #426 opened 2 years ago by nigel-palmer-cresset
  5

• Light color theme (new website) not working?

  #423 opened 2 years ago by kexul
  5

• WaterSwap throws SireError

  #421 opened 2 years ago by SofiaBariami
  2

• Windows builds are failing

  #417 opened 2 years ago by lohedges
  9

• Unable to read GROMACS amber14sb topology

  #413 opened 2 years ago by lohedges
  2

• Broken dummy atoms logic in SOMD

  #408 opened 2 years ago by jmichel80
  23

• Unable to set velocity property at the atom level

  #407 opened 2 years ago by lohedges
  3

• Unable to read GROMACS amber14sb topology due to missing dihedral terms

  #411 opened 2 years ago by lohedges
  4

• Inconsistent behaviour of toVector for Python-wrapped array-like atom properties

  #406 opened 2 years ago by lohedges
  3

• No way to expose full C++ backtrace to Python

  #405 opened 2 years ago by lohedges
  2

• How to handle HETATM records in PDB files

  #409 opened 2 years ago by lohedges
  3

• pymbar 4.0

  #395 opened 2 years ago by lohedges
  2

• Sire 2023.0.0 build issue on Ubuntu 18.04.4 LTS

  #403 opened 2 years ago by jmichel80
  13

• Add support for CMAP terms and chamber files

  #400 opened 2 years ago by chryswoods
  2

• no lead parsers

  #397 opened 2 years ago by quantaosun
  4

• compiling Sire on Ubuntu 20.04 ARM

  #355 opened 2 years ago by jmichel80
  14

• UserWarning: SireError::incomplete_code error in tutorial

  #396 opened 2 years ago by spadavec
  2

• Wrong signs when using Sire.Units.e_charge

  #394 opened 2 years ago by msuruzhon
  4

• Pickling issue with Sire.Units.GeneralUnit

  #388 opened 2 years ago by lohedges
  4

• macOS CI failures

  #386 opened 2 years ago by lohedges
  32

• Store original triclinic box vectors to ensure streaming works correctly

  #389 opened 2 years ago by lohedges
  0

• Velocities lost during read/write with Gro87 parser

  #387 opened 2 years ago by kexul
  7

• Unable to Run in Microcanonical Ensemble

  #385 opened 2 years ago by fjclark
  10

• A basic implementation of virtual sites in SOMD/OpenMM

  #384 opened 2 years ago by bieniekmateusz
  3

• build issue

  #379 opened 2 years ago by jmichel80
  2

• LJ Correction Gives -inf

  #372 opened 3 years ago by fjclark
  8

• Error compiling program: default_program

  #375 opened 2 years ago by msuruzhon
  14

• TI Gives Non-Zero Free Energy Change with Dummy Perturbation

  #383 opened 2 years ago by fjclark
  5

• Atomtypes with the sames name but different parameters are not preserved during merge

  #382 opened 2 years ago by msuruzhon
  21

• CI failures

  #380 opened 2 years ago by lohedges
  16

• RepExMove2 error

  #381 opened 3 years ago by shiyx409
  2

• Behavior of Logic_mix_lam

  #378 opened 3 years ago by kexul
  4

• Numerical instability at 4 fs with the LangevinMiddleIntegrator

  #370 opened 3 years ago by msuruzhon
  19

• Analyse_freenrg mbar Gives Inconsistent Overlap

  #373 opened 3 years ago by fjclark
  4

• Format of solvent pointers

  #371 opened 3 years ago by kexul
  7

• Molecule numbers from AMBER parmtop/inpcrd start with 2

  #369 opened 3 years ago by halx
  7

• possible bug in SOMD

  #368 opened 3 years ago by jmichel80
  1

• Issues with Python wrapped SireMol::AtomProperty<QString> objects

  #354 opened 3 years ago by msuruzhon
  13

• compilation error with latest devel branch on ubuntu 20.04

  #365 opened 3 years ago by jmichel80
  3

• first conda issue of the year

  #361 opened 3 years ago by jmichel80
  6

• The requested CUDA device could not be loaded

  #357 opened 3 years ago by kexul
  5

• Build issues following update to macOS 10.15 image

  #360 opened 3 years ago by lohedges
  11

• Enhanced sampling methods

  #356 opened 3 years ago by kexul
  3

• Protein Unfolding in SOMD

  #353 opened 3 years ago by fjclark
  19

• Compiling the wrapper doesn't find the boost/python.hpp

  #352 opened 3 years ago by bieniekmateusz
  4

• [feat_serialize] related issues compiling sire with compile sire

  #350 opened 3 years ago by ppxasjsm
  6

• CUDA platform cannot be recognized by Sire in docker container

  #351 opened 3 years ago by kexul
  16

• compile sire results in issue with miniconda

  #349 opened 3 years ago by ppxasjsm
  2