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Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -9,6 +9,7 @@ PySAGES Team
99### Backends
1010
1111 - Pablo Zubieta
12+ - Ludwig Schneider
1213
1314### Collective Variables
1415
@@ -21,11 +22,20 @@ Many of the methods implemented in this library were ported from the original
2122details. Specific contributions to this repository are listed below
2223
2324 - Pablo Zubieta
25+ - Ludwig Schneider
26+ - [ Gustavo Pérez-Lemus] ( https://github.com/gustavor101 )
27+ - [ Siva Dassety] ( https://github.com/sivadasetty )
2428
25- ### Machine Learning submodule (` nn ` )
29+ ### Machine Learning submodule (` ml ` )
2630
2731 - Pablo Zubieta
2832
33+ ### Documentation
34+
35+ - Pablo Zubieta
36+ - Ludwig Schneider
37+ - [ Riccardo Alessandri] ( https://github.com/ricalessandri )
38+
2939### Other
3040
3141For other contributions such as bugfixes or performance improvements, take a look at
Original file line number Diff line number Diff line change 2424)
2525
2626# The full version, including alpha/beta/rc tags
27- release = "0.1 .0"
28- version = "0.1 .0"
27+ release = "0.2 .0"
28+ version = "0.2 .0"
2929
3030# -- General configuration ---------------------------------------------------
3131
Original file line number Diff line number Diff line change 33 You can adapt this file completely to your liking, but it should at least
44 contain the root `toctree` directive.
55
6- PySAGES! No compromises in usability and speed for advanced sampling methods.
7- =============================================================================
6+ PySAGES: Python Suite for Advanced General Ensemble Simulations
7+ ===============================================================
88
9- WIP
10- PySAGES combines advanced sampling methods from other
9+ No compromises in usability and speed for advanced sampling methods!
10+ --------------------------------------------------------------------
11+
12+ PySAGES provides an extensible framework to compute collective variables and to perform
13+ enhanced-sampling molecular dynamics simulations to discover reation pathways and estimate
14+ free energies.
1115
1216.. toctree ::
1317 :maxdepth: 2
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