v1.0.1

Minor fixes - thanks to robertf for reporting installation issues and compiler warnings.

v1.0.0

This is the initial version of molsim with (limited) GPU/CUDA support. molsim version 1.x.x series will focus on implementing more GPU-supported features.

Version 0.11.1

v0.11.1

Issues with github that does not include molsim_runlj in zip - remove…

0.11.0

First release in 0.11.X - series.

v.0.9.5

v0.9.5

Removing slitpore script

Version 0.9.4

• Added more specifiers to action 'get': 'charges', 'bondlengths', 'angles' and 'torsions'
• Action 'compress' now allows anisotropic compression
• Optimization to sf-Coulomb interaction calculations (seplib)
• Revisions/update to tutorial
• Bug squashing
• Initial version of a test script

v0.9.3

• Added 'convert' action
• Molecular stress calculations now supported under parallisation
• Added more specifiers to get: 'molvelocities', 'indices'
• Revision to tutorial

v0.9.2

• Barostat implementet
• First version of tutorial
• More bug fixes
• More example programs

Version 0.9.1

Important bug fix

Initial molsim release

v0.9.0

Small version correction in yaml