diff --git a/developer-doc/Doc.txt b/developer-doc/Doc.txt index b32c83aaa414fc3196f3322372bd9342e7e46e44..f4cf3d27a464b27a2934e92c85c1b0dd640fbc75 100644 --- a/developer-doc/Doc.txt +++ b/developer-doc/Doc.txt @@ -1,39 +1,15 @@ // This document is formatted for Doxygen /** -\mainpage A Plumed Clone +\mainpage Plumed 2 -\author Giovanni Bussi (as of now) -\date 2011 -\version 1.9.x -\warning Very, very unstable - -As it can be guessed from the version number, this is a candidate for PLUMED2 -which should be reviewed by a reasonable number the PLUMED developers. -If it is not accepted as a full package, it can be considered as a repository -of a few ideas which can be stolen and used in real PLUMED2 development. - -If accepted, a possible road map is: -- 1.99 public release before end of 2011, cloning most PLUMED1 features. - It should be usable by (and useful for) developers and people - in the community willing to try it. -- 2.0 public release before mid of 2012, possibly able to superseed completely PLUMED1. - -\section Motivation Motivation - -- Simpler interface with MD codes. PLUMED should compile by itself as a library, - using a proper configure/make procedure, so as to avoid learning all the compilation - details of each MD code. Patching a new code should just consist in the insertion of - proper function calls and minimal modification to Makefile (to link plumed library), - without the need of further hacking inside PLUMED. -- PLUMED should be easy to extend. Adding a new method/CV should be possible - without touching the rest. -- Other issues: - - More friendly units. - - More flexible CVs (such as function of other CVs). - - Possibility to re-read input. +Roadmap: +- Cloning most PLUMED1 features (to be defined) +- Public beta release (to be defined) +- 2.0 public release (to be defined) \section FeaturesAndChanges Features and changes +This are some comments about the structure of the code: - Re-designed from scratch, hopefully better. - Input is conceptually similar but NON compatible. It is difficult to automatically convert old input files, but we could provide a short transition guide. @@ -176,37 +152,6 @@ INCLUDE anotherplumed.dat LOAD share-object.so \endverbatim - -\section SharingPolicy Sharing Policy -- I think that Plumed should become fully open, with a public-access shared repository. - I would like to switch from cvs to git, which allows for easier branch manipulation. - On the central repository, we should have a public master branch where we can - publish our work, but for which we do not provide support (developer version). - From time to time, as usual, we can provide a supported release (2.0, 2.1 ,...) -- If it is necessary to work privately, it can be done on a local branch - (maybe shared among a few collaborators). Git easily allows to merge multiple times, so it should - be relatively easy to stay up do date with the master branch. Finally, when the work - is ready, we can merge it into the master branch. - This sort of private working should be discouraged for the development of PLUMED kernel. - However, it would be perfect to implement new CVs or new methods, since they are - completely decoupled from the rest. - -\section ToDo To Do - -\todo Pbc on COLVARs (possibly with some smart trick for functions-of-functions). -\todo Optimize atoms sharing. "Calc" should be divided in more steps: -* Finding list of atoms needed and requesting them (on NAMD, this goes at the -end of the previous step). -* Sending the atoms -* Receiving the atoms and computing everything -* Sending the forces back -Moreover, it would be nice to allow PLUMED to be run only on a subset of -the available processors. -\todo Replica exchange. -\todo Interfaces with other codes -\todo Implementation of CVs -\todo Implementation of free energy methods - \section Install Install - Configure and compile your MD code