nelse003 exhaustive_search issues

nelse003 / 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 6 years ago
0
Move validation

#86 nelse003 closed 6 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
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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
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Validation with non Set B factor

#69 nelse003 opened 6 years ago
0
xrs summary to log

#68 nelse003 opened 6 years ago
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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
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Validation: Remove os.chdir calls if possible?

#64 nelse003 opened 6 years ago
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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
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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