Niels Müller
b56bc4b41e
Fixed typo.
2016-06-22 14:48:18 +02:00
Niels Müller
e280afb076
Return iterative resisue ids from tpr files.
...
Since Gromacs doesn't care about the residue number in gro files, they are
not stored in the tpr files and thus have to be reproduced by hand.
This solution increases the residue index with each new molecule.
2016-06-22 14:47:24 +02:00
Niels Müller
d30de6e364
Short deplay script for pygmx.
2016-06-16 14:21:50 +02:00
Niels Müller
e9012cb25b
Cleaned up setup.py & Readme
2016-06-16 14:21:27 +02:00
Niels Müller
cd562c269a
Generate xtc index in pygmx.open if necessary.
2016-06-13 11:34:33 +02:00
Niels Müller
cabd68f287
Pointer was dissolved in the wrong order.
...
This led to wrong atom names and eventually to seg faults.
2016-06-09 10:50:16 +02:00
Niels Müller
b3f4de0567
Make filename a public attribute of XTCReader.
2016-06-07 16:21:36 +02:00
Niels Müller
9c00242e2c
Module errors that collects all exceptions.
2016-06-07 16:20:38 +02:00
Niels Müller
0033cede6d
Clean up __init__.py
2016-06-07 11:15:04 +02:00
Niels Müller
3c3c1edb34
Remove generated Cython files from index.
2016-06-07 11:08:04 +02:00
Niels Müller
f072cf3fb6
Import XTCReader in global package.
2016-06-06 17:00:02 +02:00
Niels Müller
208a51acfe
Catch some possible seg faults when opening invalid xtc files.
2016-06-06 16:59:16 +02:00
Niels Müller
b16e4aac11
Deploy section added in README.
2016-06-06 14:19:22 +02:00
Niels Müller
98757efe13
Implemnted xtcindex file handling for XTCReader.
2016-06-06 13:57:19 +02:00
Niels Müller
8d3d09fcc9
Ignore Cython c files.
2016-06-03 13:06:56 +02:00
Niels Müller
76c7e793a6
Ignor only gromacs in root dir.
2016-06-03 12:35:10 +02:00
Niels Müller
a601636d55
Moved gromacs module from mdevaluate to pygmx
2016-06-03 12:34:36 +02:00
Niels Müller
eeb5c607f8
Remove enxio for now.
2016-06-02 13:51:51 +02:00
Niels Müller
ff92b01e3e
Reduce verbosity when reading tpr files.
2016-04-23 19:13:39 +02:00
Niels Müller
9d47b23b0b
Added conda skeleton
2016-04-23 19:06:15 +02:00
Niels Müller
585a0b0269
enxio is broken, don't build it for now
2016-04-23 18:22:13 +02:00
Niels Müller
38315a0269
Added MIT license file
2016-04-23 18:08:36 +02:00
Niels Müller
dd5632dca5
Updated README
2016-03-30 11:56:54 +02:00
Niels Müller
56c38cb46b
Bundle commit of all recent changes on pygmx.
2016-03-30 11:52:02 +02:00
Niels Müller
435e9adaf2
Basic readme with instructions for installation.
2016-03-17 10:18:32 +01:00
Niels Müller
73061a3a53
Only change lib path
2016-03-16 15:09:59 +01:00
Niels Müller
cced8be730
Locate gromacs lib in subdirectoies of LD_LIBRARY_PATH
2016-03-16 15:07:53 +01:00
Niels Müller
21e6594c07
Use gromacs 5.1 release (instead of master)
2016-03-16 14:54:53 +01:00
Niels Müller
dbfdc6b7cd
Use https adress for submodule
2016-03-16 13:11:42 +01:00
Niels Müller
4da961ab6b
ignore gormacs source here
2016-03-16 13:07:40 +01:00
Niels Müller
58d5d3a6c4
First draft of a python wrapper for gromacs library
2016-03-16 13:07:02 +01:00
Niels Müller
b49941595b
Gromacs source as submodule
2016-03-16 13:05:10 +01:00
Niels Müller
1566555c5d
Initial files for the package
2016-03-16 13:01:22 +01:00
