Unverified Commit a97bbeb4 authored by bdenhollander's avatar bdenhollander Committed by GitHub
Browse files

Remove amber20-factorix (#4208)

Test no longer runs and prints out a warning when running benchmark.py with --verbose. Fixes #3391
parent a0c7a7cb
...@@ -185,7 +185,7 @@ def retrieveTestSystem(testName, pme_cutoff=0.9, bond_constraints='hbonds', pola ...@@ -185,7 +185,7 @@ def retrieveTestSystem(testName, pme_cutoff=0.9, bond_constraints='hbonds', pola
test_parameters['hydrogen_mass'] = '1' test_parameters['hydrogen_mass'] = '1'
elif amber: elif amber:
dirname = downloadAmberSuite() dirname = downloadAmberSuite()
names = {'amber20-dhfr':'JAC', 'amber20-factorix':'FactorIX', 'amber20-cellulose':'Cellulose', 'amber20-stmv':'STMV'} names = {'amber20-dhfr':'JAC', 'amber20-cellulose':'Cellulose', 'amber20-stmv':'STMV'}
fileName = names[testName] fileName = names[testName]
prmtop = app.AmberPrmtopFile(os.path.join(dirname, f'PME/Topologies/{fileName}.prmtop')) prmtop = app.AmberPrmtopFile(os.path.join(dirname, f'PME/Topologies/{fileName}.prmtop'))
inpcrd = app.AmberInpcrdFile(os.path.join(dirname, f'PME/Coordinates/{fileName}.inpcrd')) inpcrd = app.AmberInpcrdFile(os.path.join(dirname, f'PME/Coordinates/{fileName}.inpcrd'))
...@@ -449,7 +449,7 @@ def runOneTest(testName, options): ...@@ -449,7 +449,7 @@ def runOneTest(testName, options):
platform_speeds = { mm.Platform.getPlatform(i).getName() : mm.Platform.getPlatform(i).getSpeed() for i in range(mm.Platform.getNumPlatforms()) } platform_speeds = { mm.Platform.getPlatform(i).getName() : mm.Platform.getPlatform(i).getSpeed() for i in range(mm.Platform.getNumPlatforms()) }
PLATFORMS = [platform for platform, speed in sorted(platform_speeds.items(), key=lambda item: item[1], reverse=True)] PLATFORMS = [platform for platform, speed in sorted(platform_speeds.items(), key=lambda item: item[1], reverse=True)]
TESTS = ('gbsa', 'rf', 'pme', 'apoa1rf', 'apoa1pme', 'apoa1ljpme', 'amoebagk', 'amoebapme', 'amber20-dhfr', 'amber20-factorix', 'amber20-cellulose', 'amber20-stmv') TESTS = ('gbsa', 'rf', 'pme', 'apoa1rf', 'apoa1pme', 'apoa1ljpme', 'amoebagk', 'amoebapme', 'amber20-dhfr', 'amber20-cellulose', 'amber20-stmv')
ENSEMBLES = ('NVE', 'NVT', 'NPT') ENSEMBLES = ('NVE', 'NVT', 'NPT')
BOND_CONSTRAINTS = ('hbonds', 'allbonds') BOND_CONSTRAINTS = ('hbonds', 'allbonds')
PRECISIONS = ('single', 'mixed', 'double') PRECISIONS = ('single', 'mixed', 'double')
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment