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4bad380151
updated README for install instructions, setup.py installs are deprecated
Markus Rosenstihl
2025-05-23 22:19:52 +02:00
03d25a44f0
add gromacs install example script
Markus Rosenstihl
2025-05-23 22:11:26 +02:00
3b38c45562
added requirements.txt
Markus Rosenstihl
2025-05-23 22:03:07 +02:00
d5a43b2b6b
fixed relative imports (language_level=2), need to be explicit for python3 (language_level=3)
Markus Rosenstihl
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 10:21:04 +02:00
9cf16bc602
Enabled & functioning edrfile reader.
2016-09-27 15:45:12 +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 12:22:58 +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.
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 14:19:27 +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 16:19:39 +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 11:06:12 +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 10:17:44 +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
b49941595b
Gromacs source as submodule
2016-03-16 13:05:10 +01:00
1566555c5d
Initial files for the package
2016-03-16 13:01:22 +01:00
Markus Rosenstihl
Niels Müller
Niels Mueller