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gtribello committed May 11, 2017
2 parents 5bbdf4d + f5ab7a1 commit 8379b85
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2 changes: 2 additions & 0 deletions .travis.yml
Original file line number Diff line number Diff line change
Expand Up @@ -85,6 +85,8 @@ install:
- if test "$CPPCHECK" == yes ; then ./.travis/install.cppcheck $CPPCHECK_VERSION ; fi
# for plumedcheck I need latest gawk
- if test "$CPPCHECK" == yes ; then ./.travis/install.gawk 4.1.4 ; fi
# for plumedcheck I need astyle
- if test "$CPPCHECK" == yes ; then make -j 4 -C astyle ; fi
# installation of these packages takes a lot of time
# we do it only when needed
- if test "$PLUMED_CXX" == "mpic++" -a "$TRAVIS_OS_NAME" == "linux" ; then sudo apt-get install -y libopenmpi-dev openmpi-bin ; fi
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7 changes: 6 additions & 1 deletion CHANGES/v2.3.txt
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Expand Up @@ -155,12 +155,17 @@ See branch \branch{v2.3} on git repository.
- Fixed bug in if condition in \ref PCAVARS so that you can run with only one eigenvector defined in input
- Fixed bug with timers in \ref sum_hills \issue{194}.
- Fixed bug when using \ref MOVINGRESTRAINT with periodic variables such as \ref TORSION \issue{225}.
- Fixed bug in \ref HBONDS that used to apear when you used DONORNS and ACCEPTORS with same numbers of atoms
- Fixed bug in \ref HBOND_MATRIX that used to apear when you used DONORS and ACCEPTORS with same numbers of atoms
- Fixed bug in \ref DISTANCES that appears when using BETWEEN and link cells.
- Prevented users from causing segfaults by storing derivatives without LOWMEM flag. In these caess PLUMED crashes with meaningful errors.
- Fixed bug in \ref HISTOGRAM that causes nans when using KERNEL=DISCRETE option
- Fixed a bug in the parser related to braces, see \issue{229}
- Fixed a bug that appeared when using \ref Q3, \ref Q4 and \ref Q6 with LOWEST or HIGHEST flag
- Fixed a bug that appears when you use \ref MFILTER_LESS as input to \ref COORDINATIONNUMBER with SPECIESA and SPECIESB flags

For developers:
- plumedcheck validation has been made stricter. All the checks are now described in the developer manual.
- IMPORTANT: we started to enforce code formatting using astyle. Check the developer documentation to learn how to
take care of not-yet-formatted branches.

*/
6 changes: 6 additions & 0 deletions CHANGES/v2.4.txt
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Expand Up @@ -28,7 +28,13 @@ Changes from version 2.3 which are relevant for users:
- \ref IMPLICIT : EEF1-SB implicit solvent solvation energy
- \ref METAD : BIASFACTOR=1 is allowed and performs unbiased sampling. HILLS file can be used
to recover free energy also in this case.
- PDB files with more than 100k atoms can now be read using [hybrid 36](http://cci.lbl.gov/hybrid_36/) format,
see \issue{226}.
- Trajectories read in \ref driver also support the usual replica convention, that is if
trajectory with replica suffix is not found the driver will look for a trajectory without the replica suffix.
- Internal molfile implementation has been updated to VMD 1.9.3.
- Examples in the documentation now have syntax highlighting and links to the documentation of used actions.
- \ref COORDINATIONNUMBER : Added option to have pairwise distance moments of coordination number in the multicolvar module

Changes from version 2.3 which are relevant for developers:
- A few fixes has been made to improve exception safety. Although we still cannot declare
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108 changes: 58 additions & 50 deletions README.md
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@@ -1,15 +1,57 @@
Branches and releases
---------------------

Several branches and tags are stored on the git repository.

Branches named `v2.X` correspond to release branches.

Master branch may contain non tested features and is not expected to be used by non-developers.
It typically contains features that will be available on the next release.

Tags named `v2.XbY` correspond to beta releases, use it with care.
Tags named `v2.X.Y` correspond to official releases, use the latest available.

In addition, the repository contains a number of other branches related to specific features.
Please contact the developers that are committing on those branches before basing your work
there, since they might contain temporary work and might be rebased later.
For instance, branch `testdoc` is setup so as to push a test copy of the manual
and is often force pushed.

To report problems found on beta or official releases, use the normal
[[email protected]](mailto:[email protected])
mailing list. Please state exactly which version you are using.
To report problems found on `master` branch, use the
[[email protected]]([email protected]) mailing list.
This is also the correct place for discussions about new features etc.
When reporting please provide the git hash (you can obtain it with `git rev-parse HEAD`).

Status
------

Below you find the status on [Travis-CI](http://travis-ci.org/plumed/plumed2) for the release branches.

| Branch | Status | First stable release | Still supported |
|:--------:|:-------------:|:--------:|:------:|
| master | [![Build Status](https://travis-ci.org/plumed/plumed2.svg?branch=master)](https://travis-ci.org/plumed/plumed2) | v2.4 is expected late 2017 | / |
| v2.3 | [![Build Status](https://travis-ci.org/plumed/plumed2.svg?branch=v2.3)](https://travis-ci.org/plumed/plumed2) | Dec 12, 2016 | yes |
| v2.2 | [![Build Status](https://travis-ci.org/plumed/plumed2.svg?branch=v2.2)](https://travis-ci.org/plumed/plumed2) | Oct 13, 2015 |no |
| v2.1 | [![Build Status](https://travis-ci.org/plumed/plumed2.svg?branch=v2.1)](https://travis-ci.org/plumed/plumed2) | Sep 9, 2014 | no |
| v2.0 | Not available | Sep 27, 2013 | no |

Content
-------

CHANGES/ : change log
Here's a description of the content of each file and directory in the root PLUMED directory.

CHANGES : change log
COPYING.LESSER : license
Makefile : makefile
Makefile.conf.in : template configuration makefile
PEOPLE : list of authors
README : this file
VERSION : version file
configurations/ : template configuration files
astyle : a local version of astyle, used to format code
configurations : template configuration files
configure : configuration script
configure.ac : configuration script (autoconf)
developer-doc : developer documentation
Expand All @@ -20,30 +62,27 @@ Content
regtest : regression tests, including reference results
scripts : shell tools
src : source code
sourceme.sh : template configuration script
sourceme.sh.in : template configuration script
test : examples
user-doc : user documentation
vim : directory where vim syntax is generated

Install
-------

Extensive installation instructions are in the user documentation.
Links to precompiled versions of the documentation can be found [here](http://www.plumed.org/documentation).
Required software
-----------------

Required software:

* GNU make
* GNU make.
* C/c++ compiler (c++11 support is required as of version 2.4).
* A modern version of the `patch` command line tool
* Support for POSIX library `dirent.h`
* `xxd` (present in most unix distributions)
* A modern version of the `patch` command line tool.
* Support for POSIX library `dirent.h`.
* `xxd` (present in most UNIX distributions).

Suggested software (libraries are checked by `./configure` and enabled if available):

* Optimized blas and lapack libraries. Can be replaced by an internal version if not available.
* MPI library to run parallel simulations. It should be the same library used by your MD code.
* [VMD molfile plugins](http://www.ks.uiuc.edu/Research/vmd/plugins) to read arbitrary file formats. Can be replaced by an internal version supporting a few formats if not available.
* Optimized blas and lapack libraries. They are automatically replaced by an internal version if not available.
* [VMD molfile plugins](http://www.ks.uiuc.edu/Research/vmd/plugins) to read arbitrary file formats. They are automatically replaced by an internal version supporting a few formats if not available.
* [Matheval library](http://www.gnu.org/software/libmatheval) to use algebraic collective variables.
* [Zlib library](http://zlib.net/) to use compressed data files.
* [Xdrfile library](http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library) to have read/write access to gromacs
Expand All @@ -56,6 +95,7 @@ Suggested software (libraries are checked by `./configure` and enabled if availa
Quick compilation instructions
------------------------------

Extensive installation instructions are in the [user documentation](http://www.plumed.org/documentation).
Configure for your system

./configure --prefix=$HOME/opt
Expand All @@ -74,51 +114,19 @@ The `plumed` executable should be now in your execution path

plumed help

Compile the manuals (pre-compiled manual is available online):
Compile the manuals.

make doc

User documentation can be found at `user-doc/html/index.html`.
Developer documentation can be found at `developer-doc/html/index.html`.
[Pre-compiled documentation](http://www.plumed.org/documentation) is available online, so this is only required
if you are working with a modified version of the code!

Install PLUMED in `$HOME/opt` (directory should be set during `./configure`):

umask 022
make install

A sample modulefile with environment variable will be placed in
`$HOME/opt/lib/plumed/src/lib/modulefile`. Path to the installed documentation can be found with command `plumed info --user-doc`.


Branches and releases
---------------------

Several branches and tags are stored on the git repository.

Branches named `v2.X` correspond to release branches.

Master branch may contain non tested features and is not expected to be used by non-developers.
It typically contains features that will be available on the next release.

Tags named `v2.XbY` correspond to beta releases, use it with care.
Tags named `v2.X.Y` correspond to official releases, use the latest available.

To report problems found on beta or official releases, use the normal `[email protected]`
mailing list. Just state exactly which version you are using.

To report problems found on `master` branch, use the `[email protected]` mailing list.
This is also the correct place for discussions about new features etc.
When reporting please provide the git hash (you can obtain it with `git rev-parse HEAD`).

Status
------

| Branch | Status | Supported |
|:--------:|:-------------:|:--------:|
| master | [![Build Status](https://travis-ci.org/plumed/plumed2.svg?branch=master)](https://travis-ci.org/plumed/plumed2) | yes |
| v2.3 | [![Build Status](https://travis-ci.org/plumed/plumed2.svg?branch=v2.3)](https://travis-ci.org/plumed/plumed2) | yes |
| v2.2 | [![Build Status](https://travis-ci.org/plumed/plumed2.svg?branch=v2.3)](https://travis-ci.org/plumed/plumed2) | no |
| v2.1 | [![Build Status](https://travis-ci.org/plumed/plumed2.svg?branch=v2.2)](https://travis-ci.org/plumed/plumed2) | no |
| v2.0 | Not available | no |


`$HOME/opt/lib/plumed/src/lib/modulefile`. If you compiled your own documentation, paths to the installed documentation can be found with command `plumed info --user-doc`.
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