2f1d2e8451
Make sure to copy the right stuff to the right place!
2017-04-26 13:02:03 +02:00
a012589184
So checks
2017-04-26 12:42:58 +02:00
3cbbdb7c75
Deploy Script for nfsopt
2017-04-26 12:39:44 +02:00
127c9c735f
Ignore tmp install dir
2017-04-26 12:23:56 +02:00
896b3ff900
Merge branch 'gromacs-2016'
2017-04-25 13:13:53 +02:00
99ebc9134a
Import exceptions from global module.
2017-04-25 13:13:15 +02:00
e52768e6de
Improvements!
2017-02-02 14:01:37 +01:00
9453b88a88
Removed unnecessary numpy headers.
2016-11-09 13:19:28 +01:00
b0bc90fa6c
More topology handling.
2016-11-09 12:57:49 +01:00
108200cea8
Use python array instead of numpy array for appending data.
2016-10-07 10:21:30 +02:00
9cf16bc602
Enabled & functioning edrfile reader.
2016-09-27 15:46:05 +02:00
db06925a0d
Remove redundant basedefinitions
2016-09-27 13:59:52 +02:00
80e0519942
Fix type conversion bug in xtcreader.
2016-09-27 13:50:08 +02:00
ad482006b0
Switched to Headers fo the Gromacs-2016 branch.
2016-09-27 12:28:11 +02:00
f4e2501142
Clarified docs.
2016-06-27 15:29:24 +02:00
00e0279948
Updated readme.
2016-06-27 15:28:26 +02:00
ac6681cc47
Setup.py
2016-06-22 15:23:25 +02:00
64e4fe0f01
setup.py
2016-06-22 14:58:32 +02:00
dcbff4173d
Update setup.py
2016-06-22 14:57:43 +02:00
b56bc4b41e
Fixed typo.
2016-06-22 14:48:18 +02:00
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
d30de6e364
Short deplay script for pygmx.
2016-06-16 14:21:50 +02:00
e9012cb25b
Cleaned up setup.py & Readme
2016-06-16 14:21:27 +02:00
cd562c269a
Generate xtc index in pygmx.open if necessary.
2016-06-13 11:34:33 +02:00
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
b3f4de0567
Make filename a public attribute of XTCReader.
2016-06-07 16:21:36 +02:00
9c00242e2c
Module errors that collects all exceptions.
2016-06-07 16:20:38 +02:00
0033cede6d
Clean up __init__.py
2016-06-07 11:15:04 +02:00
3c3c1edb34
Remove generated Cython files from index.
2016-06-07 11:08:04 +02:00
f072cf3fb6
Import XTCReader in global package.
2016-06-06 17:00:02 +02:00
208a51acfe
Catch some possible seg faults when opening invalid xtc files.
2016-06-06 16:59:16 +02:00
b16e4aac11
Deploy section added in README.
2016-06-06 14:19:22 +02:00
98757efe13
Implemnted xtcindex file handling for XTCReader.
2016-06-06 13:57:19 +02:00
8d3d09fcc9
Ignore Cython c files.
2016-06-03 13:06:56 +02:00
76c7e793a6
Ignor only gromacs in root dir.
2016-06-03 12:35:10 +02:00
a601636d55
Moved gromacs module from mdevaluate to pygmx
2016-06-03 12:34:36 +02:00
eeb5c607f8
Remove enxio for now.
2016-06-02 13:51:51 +02:00
ff92b01e3e
Reduce verbosity when reading tpr files.
2016-04-23 19:13:39 +02:00
9d47b23b0b
Added conda skeleton
2016-04-23 19:06:15 +02:00
585a0b0269
enxio is broken, don't build it for now
2016-04-23 18:22:13 +02:00
38315a0269
Added MIT license file
2016-04-23 18:08:36 +02:00
dd5632dca5
Updated README
2016-03-30 11:56:54 +02:00
56c38cb46b
Bundle commit of all recent changes on pygmx.
2016-03-30 11:52:02 +02:00
435e9adaf2
Basic readme with instructions for installation.
2016-03-17 10:18:32 +01:00
73061a3a53
Only change lib path
2016-03-16 15:09:59 +01:00
cced8be730
Locate gromacs lib in subdirectoies of LD_LIBRARY_PATH
2016-03-16 15:07:53 +01:00
21e6594c07
Use gromacs 5.1 release (instead of master)
2016-03-16 14:54:53 +01:00
dbfdc6b7cd
Use https adress for submodule
2016-03-16 13:11:42 +01:00
4da961ab6b
ignore gormacs source here
2016-03-16 13:07:40 +01:00
58d5d3a6c4
First draft of a python wrapper for gromacs library
2016-03-16 13:07:02 +01:00
Niels Müller
Niels Müller