03d25a44f0
add gromacs install example script
2025-05-23 22:11:26 +02:00
3b38c45562
added requirements.txt
2025-05-23 22:03:07 +02:00
d5a43b2b6b
fixed relative imports (language_level=2), need to be explicit for python3 (language_level=3)
2025-05-23 21:52:11 +02:00
a7e02ba47c
Save Local Tpology with TPXReader for Gmx Whole Function
2019-10-25 14:06:41 +02:00
92addd3148
Implement Gromacs internal Whole Procedure
2019-10-25 09:55:20 +02:00
b71961979f
Update Readme
2019-10-25 09:54:45 +02:00
b8b61380c8
Include Gromacs internal function for making Frames Whole
2019-10-24 12:45:13 +02:00
fa7e3347d9
Make sure too close XTC Files.
2019-10-18 14:43:13 +02:00
a820741ec3
Clean up Code
2019-10-08 15:08:52 +02:00
27fc2cbbcc
Remove c source from index.
2019-10-08 15:05:45 +02:00
b0d373c9cb
Enables time info for XTCReader
2019-10-08 15:03:40 +02:00
025cf3fe6f
Add function to write/append xtc files.
2019-10-08 15:01:02 +02:00
47e78cce6c
Change coordinates property to positions, according to mdanalysis.
2017-11-14 13:43:59 +01:00
5030322f87
Updated readme and license, cleaning up unneeded files.
2017-11-14 12:39:29 +01:00
d178df5c7f
Add function to read single xtc frmames.
2017-08-18 13:22:58 +02:00
edc1bd759a
Added option to ignore timestamps when loading xtc indexfiles.
2017-06-30 14:34:57 +02:00
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
