[PW] exe = XXXXXX/test-suite/run-pw.sh extract_program = XXXXXX/test-suite/extract-pw.sh inputs_args = ('*.in', '') run_cmd_template = tc.program tc.input tc.output tc.error tolerance = ( (8.0e-4, 1.0e-4, 'e1'), (8.0e+0, 1.0e+1, 'n1'), (1.0e-3, None, 'f1'), (2.0e+0, None, 'p1'), (8.0e-2, 2.0e-2, 'ef1'), (1.0e-2, 1.0e-2, 'eh1'), (1.0e-2, 2.0e-2, 'ehl1'), (2.0e-1, None, 'band'), (1.0e-2, 1.0e-2, 'tf1'), (5.0e-3, None, 'geom') ) skip_program = grep skip_args = 'not present in this version' [CP] exe = XXXXXX/test-suite/run-cp.sh extract_program = XXXXXX/test-suite/extract-cp.sh inputs_args = ('*.in', '') run_cmd_template = tc.program -input tc.input tc.args > tc.output 2> tc.error tolerance = ( (1.0e-5, 1.0e-5, 'e1'), (5.0e-4, 1.0e-4, 's1'), (1.0e-2, 1.0e-2, 'v1u'), (1.0e-2, 1.0e-2, 'v1d'), (6.0e-3, 1.0e-3, 't1') ) skip_program = grep skip_args = 'not present in this version\|libxc needed for this functional' [PH] exe = XXXXXX/test-suite/run-ph.sh extract_program = XXXXXX/test-suite/extract-ph.sh inputs_args = ('*.in', '') run_cmd_template = tc.program tc.args tc.input tc.output tc.error tolerance = ( (5.0e-5, 5.0e-3, 'e1'), (5.0e+0, 5.0e-1, 'n1'), (1.0e-3, 1.0e-5, 'f1'), (1.0e-1, 1.0e-3, 'p1'), (5.0e-2, None, 'band'), (1.0e-2, 1.0e-2, 'ef1'), (1.0e-2, 1.0e-2, 'eh1'), (1.0e-2, 2.0e-2, 'ehl1'), (1.0e-2, 1.0e-2, 'tf1'), (5.0e-2, 5.0e-3, 'diel'), (5.0e-2, 5.0e-3, 'born'), (5.0e-4, 5.0e-4, 'dos'), (5.0e-2, 1.0e-1, 'born_diff'), (1.5e-0, None, 'lambda'), (3.0e-1, 5.0e-3, 'lambda2'), (1.0e-6, 1.0e-6, 'qpt'), (2.0e+0, None, 'phfreq'), (1.0e-3, 1.0e-5, 'rlatt_cart'), (1.0e-3, 1.0e-5, 'rlatt_crys'), (5.0e-1, None, 'sum_w_pot'), (5.0e-4, 1.0e-2, 'postahc_selfen')) skip_program = grep skip_args = 'not present in this version' [HP] exe = XXXXXX/test-suite/run-hp.sh extract_program = XXXXXX/test-suite/extract-hp.sh inputs_args = ('*.in', '') run_cmd_template = tc.program tc.args tc.input tc.output tc.error tolerance = ( (5.0e-5, 5.0e-3, 'e1'), (5.0e+0, 5.0e-1, 'n1'), (1.0e-3, 1.0e-5, 'f1'), (5.0e-1, 1.0e-3, 'p1'), (1.5e-3, 1.2e-4, 'u'), (1.5e-3, 1.2e-4, 'v1'), (1.5e-3, 1.8e-4, 'v2')) skip_program = grep skip_args = 'not present in this version' [EPW] exe = XXXXXX/test-suite/run-epw.sh extract_program = XXXXXX/test-suite/extract-epw.sh inputs_args = ('*.in', '') run_cmd_template = tc.program tc.args tc.input tc.output tc.error tolerance = ( (1.0e-6, 5.0e-3, 'e1'), (1.0e-3, 1.0e-5, 'f1'), (1.0e-1, 5.0e-3, 'p1'), (1.0e-2, 1.0e-4, 'ef1'), (1.0e-2, 2.0e-4, 'eh1'), (1.0e-2, 2.0e-4, 'ehl1'), (1.0e-2, 1.0e-5, 'tf1'), (1.0e-4, 1.0e-5, 'qdir'), (5.0e-2, 5.0e-3, 'diel'), (5.0e-2, 5.0e-3, 'born'), (2.0e+0, None, 'phfreq'), (1.0e-5, 1.0e-5, 'q1'), (1.0e-5, 1.0e-5, 'dos1'), (1.0e-3, 5.0e-3, 'e2'), (1.5 , 2.0e-1, 'rsig'), (1.5 , 5.0e-1, 'isig'), (1.0e-2, 1.0e-2, 'rpi'), (1.0e-2, 1.0e-2, 'ipi'), ( 100, None, 'z1'), # Unstable on unconverged grids. (1.0e-2, None, 'lam'), (1.0e-5, 1.0e-5, 'lambda'), (7.0e-1, None, 'lambda_tr'), (1.0e-2, None, 'gamma'), (1.1e-2, 5.0e-4, 'omega'), (1.0e-4, 5.0e-4, 'lam_tot'), (3.0e+1, 1.0e+0, 'lam_tr'), (2.0e-5, 6.0e-3, 'logavg'), (1.0e-2, 5.0e-2, 'l_a2f'), (1.0e-5, 1.0e-5, 'efm'), (5.0e-4, 5.0e-4, 'elph'), (2.0e-2, 5.0e-4, 'allDyn'), (2.0e-3, 5.0e-4, 'pi'), (1.0e-2, 5.0e-2, 'bcsgap'), (1.0e-4, 5.0e-4, 'mobvb'), (9.0e-4, 5.0e-4, 'mobcb'), (3.0e+1, 1.0e-1, 'mobnewx'), (3.0e+1, 1.0e-1, 'mobnewy'), (3.0e+1, 1.0e-1, 'mobnewz'), (1.0e+10,1.0e+2, 'density'), (1.0 , 1.0e-2, 'mobxZ'), (1.5e+3, None, 'indabs'), (1.0e-4, None, 'ratmax')) skip_program = grep skip_args = 'not present in this version' [ZG] exe = XXXXXX/test-suite/run-zg.sh extract_program = XXXXXX/test-suite/extract-zg.sh inputs_args = ('*.in', '') run_cmd_template = tc.program tc.args tc.input tc.output tc.error tolerance = ( (1.0e-6, 5.0e-3, 'conf') ) skip_program = grep skip_args = 'not present in this version' [TDDFPT] exe = XXXXXX/test-suite/run-tddfpt.sh extract_program = XXXXXX/test-suite/extract-tddfpt.sh inputs_args = ('*.in', '') run_cmd_template = tc.program tc.args tc.input tc.output tc.error tolerance = ( (1.0e-6, 5.0e-3, 'e1'), (3.0e+0, 5.0e-1, 'n1'), (1.0e-3, 1.0e-5, 'f1'), (1.0e-1, 1.0e-3, 'p1'), (1.0e-5, 1.0e-4, 'alpha'), (1.0e-5, 1.0e-4, 'beta'), (1.0e-5, 1.0e-4, 'gamma'), (1.0e-5, 1.0e-4, 'average'), (3.0e-3, None, 'rechi'), (3.0e-3, None, 'imchi'), (3.0e-3, None, 'freq'), (3.0e-3, None, 'reepsm1'), (3.0e-3, None, 'imepsm1'), (3.0e-3, None, 'reeps'), (3.0e-3, None, 'imeps'), (1.0e-5, 5.0e-4, 'averageosc')) skip_program = grep skip_args = 'not present in this version' [PP] exe = XXXXXX/test-suite/run-pp.sh extract_program = XXXXXX/test-suite/extract-pp.sh inputs_args = ('*.in', '') run_cmd_template = tc.program tc.args tc.input tc.output tc.error tolerance = ( (1.0e-5, 1.0e-4, 'e1') , (1.0e-5, 1.0e-4, 'efock') , (1.0e-5, 1.0e-4, 'exlda') , (1.0e-5, 1.0e-4, 'eclda') , (1.0e-5, 1.0e-4, 'exc') , (1.0e-5, 1.0e-4, 'etcl') , (1.0e-5, 1.0e-4, 'etnl') , (1.0e-5, 1.0e-4, 'ekc') , (1.0e-5, 1.0e-4, 'enl') ) skip_program = grep skip_args = 'not present in this version' [QEHeat_h2o_mol_t] exe = XXXXXX/test-suite/run-all_currents.x extract_program = XXXXXX/test-suite/extract-all_currents.x inputs_args = ('*.in', '') run_cmd_template = tc.program tc.input tc.output tc.error tolerance = ( (1.0e-1, 2.5e-5 ) ) skip_program = grep skip_args = 'not present in this version' [QEHeat_h2o_mol] exe = XXXXXX/test-suite/run-all_currents.x extract_program = XXXXXX/test-suite/extract-all_currents.x inputs_args = ('*.in', '') run_cmd_template = tc.program tc.input tc.output tc.error tolerance = ( (1.0e-1, 1.0e-7 ) ) skip_program = grep skip_args = 'not present in this version' [QEHeat_translation] exe = XXXXXX/test-suite/run-all_currents.x extract_program = XXXXXX/test-suite/extract-all_currents.x inputs_args = ('*.in', '') run_cmd_template = tc.program tc.input tc.output tc.error tolerance = ( (1.0e-2, 1.0e-4 ) ) skip_program = grep skip_args = 'not present in this version' [user] benchmark = git date_fmt = %d%m%y diff = vimdiff