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ReliaSolve / Molprobity2

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Merge SuiteName into CCTBX #123

Closed russell-taylor closed 2 years ago

russell-taylor commented 3 years ago

When @Joymaker says that it is ready to test, remove suitename module builds and add the subdirectory into the build tree. Then test building and running molprobity.suitename. Then push into a native-suitename branch of the cctbx organization and let Michael and others try it out. Once it is shown to to work, announce and then merge into master.

russell-taylor commented 3 years ago

(done) The new report format is slightly different

Old format, no space before ==:

For all 0 suites: average suiteness== 0.000 (power==3.00)

New format, space before == and missing power clause:

For all 65 suites: average suiteness == 0.658

russell-taylor commented 3 years ago

(done) The new version doesn't support the MolProbity workflow

phenix.suitename -report -pointIDfields 7 -altIDfield 6 < infile

Errors: Sorry: Some PHIL parameters are not recognized by suitename. Please run this program with the --show-defaults option to see what parameters are available. PHIL parameters in files should be fully specified (e.g. "output.overwrite" instead of just "overwrite")

russell-taylor commented 3 years ago

(done) Do the pull request into master on cctbx and let Billy know to run his full suite of tests before merging.

russell-taylor commented 3 years ago

Waiting on Billy to merge