-
Notifications
You must be signed in to change notification settings - Fork 2
/
Copy pathNEWS
99 lines (75 loc) · 2.96 KB
/
NEWS
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
molsim-0.9.0
------------
Initial release for molsim - molecular simulations in GNU Octave
With this release: Wrapper for large part of the seplib functionality.
Allows simulations of
* Standard Lennard-Jones systems
* Molecular systems (bonds, angle, torsion angle)
* Charged systems using the shifted force and Wolf methods
* Confined systems (eg slit-pores)
* Thermostats
* DPD simulations
* Run-time sampling
* Simple setup
molsim-0.9.1
------------
* Important memory leak fix.
* Added molecular configurations
molsim-0.9.2
------------
* Barostat implementet
* First version of tutorial
* Bug fixes
* More example scripts/functions
molsim-0.9.3
------------
* Added 'convert' action
* Molecular stress calculations now supported under parallisation
* Added more specifiers to action 'get': 'molvelocities', 'indices'
* Revision to tutorial
* Changed actions 'thermostate' and 'barostate' to 'thermostat' and 'barostat'
molsim-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
* Minor bug squashing
* Initial version of a test script
molsim-0.9.5
------------
* A few bug fixes - thanks to Kai's compiler for pointing out these issues (seplib)
* Added 'dihedral' specifier for to the calcforce action (alternative to but same as 'torsion')
* Minor update to tutorial
* Re-arrangement of the test suit and addition of some more tests (still a bit messy)
* Added a release checklist
molsim-0.11.0
-------------
* Added GJF Langevin integrator
* Added function molslitconf.m to generate molecular fluid config in a slitpore
* Minor updates to tutorial
* Documentation of resource files (will later be present in tutorial)
* Only gcc now supported - added flag "-march=native"
molsim-0.11.1
-------------
* Added more specifiers to action 'set': 'mass'
* Added auxillary functions: molsim_rdf, molsim_calcrdf, molsim_readxyz, molsim_calccf
* Critical error in LJ force calculations fixed *sigh*
* Small update to tutorial
* Note: Last release in 0.X-series. GPU/CUDA support will be focus of 1.X series (seplib).
molsim-1.0.0
------------
* Improved error handlig (ongoing issue).
* Sparse CUDA support (checkout *.m files under the examples/ directory)
* Update to documentation
molsim-1.0.1
------------
* Some added documentation for windows installation (thanks to robertf)
* A few type inconsistencies raising warnings on some compilers (seplib issue - again thanks to robertf)
* Added slitpore simulation to the example buffet
* Added new sampler: scatt
* Bug-fix in optimization for very small systems (seplib issue)
* Changed definition of bonded exclusion to include angles and torsions as well
molsim-1.0.2
------------
* Fix to action 'add', specifier 'tolattice'