SrinivasMushnoori repex issues

SrinivasMushnoori / repex

An implementation of the RepEx package as an application written in the EnTK API

MIT License

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issues

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Merging from RCT to SM repex

#39 SrinivasMushnoori opened 3 years ago
0
Feature/profile

#38 andre-merzky closed 3 years ago
6
User/repex

#37 andre-merzky closed 3 years ago
1
Extract Algorithms

#36 andre-merzky closed 4 years ago
0
Selection alg

#35 SrinivasMushnoori closed 4 years ago
0
New MD stage not triggering after EX

#34 SrinivasMushnoori closed 5 years ago
4
Exchange Task is not getting triggered, possibly an overload

#33 SrinivasMushnoori closed 5 years ago
5
Sliding Window appears to be generating incorrect exchange lists

#32 SrinivasMushnoori closed 5 years ago
13
Permission denied

#31 s10021205 opened 5 years ago
5
gromacs executable

#30 s10021205 closed 5 years ago
32
Async terminates immediately after one cycle.

#29 SrinivasMushnoori closed 5 years ago
4
Move Srinivas' work into RCT

#28 andre-merzky closed 5 years ago
1
Merging latest updates in master with Gromacs usecase branch

#27 SrinivasMushnoori closed 5 years ago
0
Asynchronous exchange: Wait until replica_waiting_list is large enough?

#26 SrinivasMushnoori closed 5 years ago
6
Merging master into devel due to accidental push to master instead of devel

#25 SrinivasMushnoori closed 5 years ago
0
Devel

#24 SrinivasMushnoori closed 5 years ago
0
Devel

#23 SrinivasMushnoori closed 5 years ago
0
Address Documentation issues

#22 SrinivasMushnoori closed 5 years ago
2
Increase scope of testing

#21 SrinivasMushnoori opened 5 years ago
0
Exchange method hardcoding issue

#20 SrinivasMushnoori closed 5 years ago
1
Use "with open" to open and read energy data from replicas instead of f.open()

#19 SrinivasMushnoori closed 5 years ago
1
Exchange seems to perform exchanges on incomplete swap matrix

#18 SrinivasMushnoori closed 5 years ago
3
Seamless switching between localhost and remote execution

#17 SrinivasMushnoori closed 5 years ago
1
Book keeping and file handling: Replica output data should be written to/read from a "replica sandbox"

#16 SrinivasMushnoori opened 5 years ago
0
Python naming convensions

#15 doaa-altarawy closed 5 years ago
1
Make code PEP8 compliant using yapf

#14 doaa-altarawy closed 5 years ago
2
Auxiliary functions (writing inputs and untaring inputs) must not be read from cwd

#13 SrinivasMushnoori closed 5 years ago
2
Specify location of MD and Python executables in resconfig file

#12 SrinivasMushnoori closed 5 years ago
2
Sync workflow remove conflict

#11 SrinivasMushnoori closed 5 years ago
0
V3.0.0 rc1

#10 SrinivasMushnoori closed 5 years ago
0
Change the Exchange mechanism to exchange/link the mdin, not inpcrd.

#9 SrinivasMushnoori opened 5 years ago
2
simconfig.json and resconfig.json need additional entries

#8 SrinivasMushnoori closed 5 years ago
1
Change directory structure

#7 SrinivasMushnoori closed 5 years ago
3
Supply all user input through a "config.py" file

#6 SrinivasMushnoori closed 5 years ago
4
SyncEx.py line 44 should be user input, not hard coded

#5 SrinivasMushnoori closed 5 years ago
3
MD input files should have extensions

#4 SrinivasMushnoori closed 5 years ago
2
Create Documentation on Sphinx

#3 SrinivasMushnoori closed 5 years ago
1
reorganize repo

#2 SrinivasMushnoori closed 6 years ago
0
init exchange method

#1 SrinivasMushnoori closed 6 years ago
0