Niels Müller
5030322f87
Updated readme and license, cleaning up unneeded files.
2017-11-14 12:39:29 +01:00
Niels Müller
d178df5c7f
Add function to read single xtc frmames.
2017-08-18 13:22:58 +02:00
Niels Müller
edc1bd759a
Added option to ignore timestamps when loading xtc indexfiles.
2017-06-30 14:34:57 +02:00
Niels Müller
2f1d2e8451
Make sure to copy the right stuff to the right place!
2017-04-26 13:02:03 +02:00
Niels Müller
a012589184
So checks
2017-04-26 12:42:58 +02:00
Niels Müller
3cbbdb7c75
Deploy Script for nfsopt
2017-04-26 12:39:44 +02:00
Niels Müller
127c9c735f
Ignore tmp install dir
2017-04-26 12:23:56 +02:00
Niels Müller
896b3ff900
Merge branch 'gromacs-2016'
2017-04-25 13:13:53 +02:00
Niels Müller
99ebc9134a
Import exceptions from global module.
2017-04-25 13:13:15 +02:00
Niels Müller
e52768e6de
Improvements!
2017-02-02 14:01:37 +01:00
Niels Müller
9453b88a88
Removed unnecessary numpy headers.
2016-11-09 13:19:28 +01:00
Niels Müller
b0bc90fa6c
More topology handling.
2016-11-09 12:57:49 +01:00
Niels Müller
108200cea8
Use python array instead of numpy array for appending data.
2016-10-07 10:21:30 +02:00
Niels Müller
9cf16bc602
Enabled & functioning edrfile reader.
2016-09-27 15:46:05 +02:00
Niels Müller
db06925a0d
Remove redundant basedefinitions
2016-09-27 13:59:52 +02:00
Niels Müller
80e0519942
Fix type conversion bug in xtcreader.
2016-09-27 13:50:08 +02:00
Niels Müller
ad482006b0
Switched to Headers fo the Gromacs-2016 branch.
2016-09-27 12:28:11 +02:00
Niels Müller
f4e2501142
Clarified docs.
2016-06-27 15:29:24 +02:00
Niels Müller
00e0279948
Updated readme.
2016-06-27 15:28:26 +02:00
Niels Müller
ac6681cc47
Setup.py
2016-06-22 15:23:25 +02:00
Niels Müller
64e4fe0f01
setup.py
2016-06-22 14:58:32 +02:00
Niels Müller
dcbff4173d
Update setup.py
2016-06-22 14:57:43 +02:00
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
