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exhaustive_search
Testing exhaustive search algorithms for crystallographic occupancy refinement and surrounding problems
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Update README.md
#90
nelse003
closed
5 years ago
0
Xtal model class
#89
nelse003
closed
5 years ago
0
Test ticket from Code Climate
#88
nelse003
closed
5 years ago
0
local changes to home pc
#87
nelse003
closed
5 years ago
0
Move validation
#86
nelse003
closed
5 years ago
0
Fix Travis CI integration
#85
nelse003
closed
5 years ago
2
Convex hull
#84
nelse003
closed
6 years ago
0
Tidy repeat soaks
#83
nelse003
closed
6 years ago
0
Plot occ and b factor scatter of repeat soaks using post exhaustive search refinement
#82
nelse003
opened
6 years ago
0
Exhaustive search on pdb files with only one state?
#81
nelse003
opened
6 years ago
1
Split up Docker build into alternate git repo
#80
nelse003
closed
6 years ago
1
Repeat soaks: Data analysis
#79
nelse003
opened
6 years ago
5
replace os.system call to giant.merge_conformations
#78
nelse003
closed
6 years ago
1
Remove dependenxy on pheinx.maps & phenix.fmodel
#77
nelse003
closed
6 years ago
0
Updates w.r.t pytest
#76
nelse003
closed
6 years ago
0
Pytest doesn't seem to work with multiprocessing section of exhaustive search
#75
nelse003
closed
6 years ago
4
caching build
#74
nelse003
closed
6 years ago
0
Update Dockerfile
#73
nelse003
closed
6 years ago
0
numpy needs libgfortran3 installed
#72
nelse003
closed
6 years ago
2
Logging
#71
nelse003
closed
6 years ago
0
Logging/ presnetation of points in ground and bound state
#70
nelse003
opened
6 years ago
0
Validation with non Set B factor
#69
nelse003
opened
6 years ago
0
xrs summary to log
#68
nelse003
opened
6 years ago
0
Exhaustive Search: Command line implementation: Fully working, using all parameters?
#67
nelse003
closed
6 years ago
1
Profile exahustive search: Speed up oppurtunities
#66
nelse003
opened
6 years ago
0
Check exhaustive search can be called from command line with all parameters
#65
nelse003
opened
6 years ago
0
Validation: Remove os.chdir calls if possible?
#64
nelse003
opened
6 years ago
0
process_refined_pdb_bound_ground_states: Log when into selection code and test
#63
nelse003
opened
6 years ago
0
Check how working phil should be used, and apply
#62
nelse003
opened
6 years ago
0
Correct format for function arguments?
#61
nelse003
opened
6 years ago
0
Plot filename as phil parameter
#60
nelse003
opened
6 years ago
0
Duplication of csv_name code
#59
nelse003
opened
6 years ago
0
Qsub in validation
#58
nelse003
opened
6 years ago
1
Summary of all logs generated at end of log file?
#57
nelse003
opened
6 years ago
0
Logging: Indicate in main log the log files from external programs such as phenix.fmodel
#56
nelse003
opened
6 years ago
0
Work out data column label for sensible input
#55
nelse003
closed
6 years ago
1
Can templating be used for phil file input?
#54
nelse003
opened
6 years ago
0
Repeating Exhaustive search: Check working
#53
nelse003
opened
6 years ago
1
Logging check_input_files(): where should output go?
#52
nelse003
opened
6 years ago
0
Default setup for exhaustive params using in_path, and pandda/xce naming conventions
#51
nelse003
closed
6 years ago
1
Automate validation.py as an integration test
#50
nelse003
opened
6 years ago
3
Add logging to assert statements
#49
nelse003
closed
6 years ago
4
Parameters of validation are written out to a log file
#48
nelse003
closed
6 years ago
1
Cumulative log to include phenix.fmodel details for validation
#47
nelse003
opened
6 years ago
0
Validation.py: Provide potentially sensible options for phenix.f_model
#46
nelse003
closed
6 years ago
0
Make qsub optional.
#45
nelse003
closed
6 years ago
1
Replace os.system calls to python call, and subprocess.
#44
nelse003
closed
6 years ago
1
Change validation routines to use phil file
#43
nelse003
closed
6 years ago
1
Validation
#42
nelse003
closed
6 years ago
0
Testing Exhaustive search against validation code.
#41
nelse003
closed
6 years ago
1
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