07/10/2020 12:00:27.15 07/10/2020 12:00:27.56 C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty dist /MIR /COPYALL 1>nul ) & rmdir /S /Q dist\ & ) The system cannot find the file specified. C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty tests /MIR /COPYALL 1>nul ) & rmdir /S /Q tests\ & ) C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty doc /MIR /COPYALL 1>nul ) & rmdir /S /Q doc\ & ) The system cannot find the file specified. C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty tmp /MIR /COPYALL 1>nul ) & rmdir /S /Q tmp\ & ) The system cannot find the file specified. C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty base /MIR /COPYALL 1>nul ) & rmdir /S /Q base\ & ) The system cannot find the file specified. C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty base_tmp /MIR /COPYALL 1>nul ) & rmdir /S /Q base_tmp\ & ) The system cannot find the file specified. C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty build /MIR /COPYALL 1>nul ) & rmdir /S /Q build\ & ) C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty conda_base /MIR /COPYALL 1>nul ) & rmdir /S /Q conda_base\ & ) Already up to date. Current branch master is up to date. From https://github.com/cctbx/cctbx_project a1983477f..56178838f master -> origin/master a74198efe..60178e0a4 diffBragg -> origin/diffBragg 59ec81463..4a934ceb3 psana_api -> origin/psana_api + d357e688e...5c2aab579 xfel_merging_cifmodel -> origin/xfel_merging_cifmodel (forced update) 382c807ce..e4f957205 xfel_unit_cell -> origin/xfel_unit_cell Updating a1983477f..56178838f Fast-forward .../process_nonbonded_proxies.py | 2 + cctbx/regression/tst_grm_modifications.py | 8 +- cctbx/regression/tst_grm_pickling.py | 1 + iotbx/cli_parser.py | 3 + mmtbx/building/cablam_idealization.py | 3 +- mmtbx/building/ligands/lifi.py | 7 +- mmtbx/building/ligands/tst_00.py | 1 + mmtbx/command_line/__init__.py | 3 +- mmtbx/command_line/model_idealization.py | 4 +- .../command_line/secondary_structure_restraints.py | 1 + mmtbx/dynamics/tst_sa.py | 2 +- .../torsion_restraints/reference_model.py | 2 +- .../torsion_restraints/tst_reference_model.py | 21 ++-- .../torsion_restraints/tst_torsion_ncs.py | 8 +- .../torsion_restraints/utils.py | 7 +- mmtbx/geometry_restraints/tst_c_beta_restraints.py | 2 +- mmtbx/geometry_restraints/tst_ramachandran.py | 41 ++++++- .../tst_reference_coordinate.py | 10 +- mmtbx/hydrogens/specialised_hydrogen_atoms.py | 6 +- mmtbx/hydrogens/tst_connectivity.py | 3 +- mmtbx/hydrogens/tst_parameterization_4.py | 3 +- mmtbx/ligands/hierarchy_utils.py | 114 ++++++++++++++++++ mmtbx/ligands/ready_set_utils.py | 2 +- mmtbx/ligands/tst_ready_set_utils.py | 2 +- mmtbx/model/model.py | 128 ++++++++++++--------- mmtbx/nci/tst_hbond.py | 1 + mmtbx/programs/hbond.py | 1 + mmtbx/programs/nonbonded_overlaps.py | 2 +- mmtbx/refinement/ensemble_refinement/__init__.py | 2 +- mmtbx/refinement/real_space/__init__.py | 4 +- mmtbx/regression/model/tst_model.py | 9 +- .../model/tst_model_cart_ref_restraints.py | 8 +- mmtbx/regression/model/tst_model_mtrix.py | 3 +- .../model/tst_model_neutralize_scatterers.py | 8 +- .../model/tst_model_set_hydrogen_bond_length.py | 11 +- .../model/tst_model_tors_ref_restraints.py | 4 +- .../ncs/tst_minimization_ncs_constraints.py | 3 +- mmtbx/regression/pdb_interpretation/tst_edits.py | 5 +- mmtbx/regression/tst_clashes.py | 2 +- mmtbx/regression/tst_geometry_minimization.py | 12 ++ mmtbx/regression/tst_statistics_output.py | 3 +- mmtbx/regression/tst_validate_ligands.py | 2 +- mmtbx/validation/molprobity/__init__.py | 1 + mmtbx/validation/regression/tst_molprobity_1.py | 4 +- 44 files changed, 349 insertions(+), 120 deletions(-) create mode 100644 mmtbx/ligands/hierarchy_utils.py Current branch master is up to date. Already up to date. Current branch master is up to date. From https://github.com/dials/dxtbx 2caec59..a714c01 master -> origin/master Already up to date. Current branch dials-2.2 is up to date. Your branch is up to date with 'origin/dials-2.2'. Already on 'dials-2.2' Branch 'dials-2.2' set up to track remote branch 'dials-2.2' from 'origin'. Already up to date. Current branch master is up to date. Performing actions: cleanup hot update ===== Running in .: deleting dist, tests, doc, tmp, base, base_tmp, build, conda_base Existing non-git directory -- don't know what to do. skipping: scons Existing non-git directory -- don't know what to do. skipping: annlib Existing non-git directory -- don't know what to do. skipping: clipper ===== Running in modules\cbflib: git pull --rebase ===== Running in modules\cctbx_project: git pull --rebase Existing non-git directory -- don't know what to do. skipping: eigen ===== Running in modules\annlib_adaptbx: git pull --rebase Existing non-git directory -- don't know what to do. skipping: ccp4io Existing non-git directory -- don't know what to do. skipping: tntbx ===== Running in modules\dxtbx: git pull --rebase ===== Running in modules\dxtbx: git remote set-url origin https://github.com/dials/dxtbx.git ===== Running in modules\dxtbx: git fetch origin ===== Running in modules\dxtbx: git checkout dials-2.2 ===== Running in modules\dxtbx: git branch --set-upstream-to=origin/dials-2.2 dials-2.2 Existing non-git directory -- don't know what to do. skipping: ccp4io_adaptbx ===== Running in modules\boost: git pull --rebase Existing non-git directory -- don't know what to do. skipping: gui_resources removing .pyc files in C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules, walk? True removed 217 files Bootstrap success: cleanup, hot, update 07/10/2020 12:06:04.96 07/10/2020 12:06:07.29 C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty dist /MIR /COPYALL 1>nul ) & rmdir /S /Q dist\ & ) The system cannot find the file specified. C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty tests /MIR /COPYALL 1>nul ) & rmdir /S /Q tests\ & ) The system cannot find the file specified. C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty tmp /MIR /COPYALL 1>nul ) & rmdir /S /Q tmp\ & ) The system cannot find the file specified. Base conda installation: C:\Users\phaserbuilder\NightlyBuilds\PhaserVC2015\Current\mc3 Installing cctbx environment with: C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\auto_build\conda_envs\cctbx_py27_win-64.txt Completed installation into: C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base Python: 2.7.15 "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\python.exe" Compiler: default Build mode: release Warning level: 0 Precompiled Headers: False Static libraries: False Static exe: False Scan Boost headers: False Write full flex_fwd.h files: False Build Boost.Python extensions: True Define BOOST_PYTHON_NO_PY_SIGNATURES: False Define BOOST_PYTHON_BOOL_INT_STRICT: True Enable OpenMP if possible: False Boost threads enabled: True Enable CUDA: False Use conda: True Use opt_resources if available: False Use environment flags: False Enable C++11: False command_version_suffix: None Relocatable paths anchored at: c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\build Top-down list of all modules involved: wxtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\wxtbx" gltbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\gltbx" crys3d "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\crys3d" cctbx_website "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\cctbx_website" mmtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\mmtbx" iotbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\iotbx" dxtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\dxtbx" cbflib+adaptbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cbflib" "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\cbflib_adaptbx" ccp4io+adaptbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\ccp4io" "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\ccp4io_adaptbx" smtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\smtbx" ucif "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\ucif" cctbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\cctbx" scitbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\scitbx" fable "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\fable" omptbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\omptbx" boost+adaptbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\boost" "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\boost_adaptbx" tbxx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\tbxx" chiltbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\chiltbx" libtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\libtbx" Creating files in build directory: "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\build" dispatcher_include_template.bat setpaths.bat setpaths_all.bat setpaths_debug.bat unsetpaths.bat SConstruct Processing: "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\libtbx\command_line" Traceback (most recent call last): File "..\modules\cctbx_project\libtbx\configure.py", line 34, in if not run(): File "..\modules\cctbx_project\libtbx\configure.py", line 29, in run libtbx.env_config.cold_start(sys.argv) File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\env_config.py", line 3005, in cold_start env.refresh() File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\env_config.py", line 2221, in refresh module.process_command_line_directories() File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\env_config.py", line 2545, in process_command_line_directories scan_for_libtbx_set_dispatcher_name=True) File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\env_config.py", line 2442, in write_dispatcher try: import IPython File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\IPython\__init__.py", line 49, in from .terminal.embed import embed File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\IPython\terminal\embed.py", line 17, in from IPython.core.interactiveshell import DummyMod, InteractiveShell File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\IPython\core\interactiveshell.py", line 199, in class InteractiveShell(SingletonConfigurable): File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\IPython\core\interactiveshell.py", line 261, in InteractiveShell help="Set the color scheme (NoColor, Neutral, Linux, or LightBG)." File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\traitlets\traitlets.py", line 2151, in __init__ values = [cast_unicode_py2(value) for value in values] File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\ipython_genutils\py3compat.py", line 26, in cast_unicode return decode(s, encoding) File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\ipython_genutils\py3compat.py", line 17, in decode return s.decode(encoding, "replace") LookupError: unknown encoding: cp65001 Performing actions: base build Installing base packages using: python modules\cctbx_project\libtbx\auto_build\install_conda.py --builder=cctbx --install_conda --python=27 ===== Running in .: deleting dist, tests, tmp removing .pyc files in C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules, walk? True removed 2 files ===== Running in .: base ===== Running in build: run configure.py Process failed with return code 1 07/10/2020 12:08:49.43 C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty dist /MIR /COPYALL 1>nul ) & rmdir /S /Q dist\ & ) The system cannot find the file specified. C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty tests /MIR /COPYALL 1>nul ) & rmdir /S /Q tests\ & ) C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current>((ROBOCOPY empty tmp /MIR /COPYALL 1>nul ) & rmdir /S /Q tmp\ & ) The system cannot find the file specified. Python: 2.7.15 "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\python.exe" Compiler: default Build mode: release Warning level: 0 Precompiled Headers: False Static libraries: False Static exe: False Scan Boost headers: False Write full flex_fwd.h files: False Build Boost.Python extensions: True Define BOOST_PYTHON_NO_PY_SIGNATURES: False Define BOOST_PYTHON_BOOL_INT_STRICT: True Enable OpenMP if possible: False Boost threads enabled: True Enable CUDA: False Use conda: True Use opt_resources if available: False Use environment flags: False Enable C++11: False command_version_suffix: None Relocatable paths anchored at: c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\build Top-down list of all modules involved: wxtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\wxtbx" gltbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\gltbx" crys3d "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\crys3d" cctbx_website "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\cctbx_website" mmtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\mmtbx" iotbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\iotbx" dxtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\dxtbx" cbflib+adaptbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cbflib" "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\cbflib_adaptbx" ccp4io+adaptbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\ccp4io" "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\ccp4io_adaptbx" smtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\smtbx" ucif "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\ucif" cctbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\cctbx" scitbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\scitbx" fable "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\fable" omptbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\omptbx" boost+adaptbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\boost" "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\boost_adaptbx" tbxx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\tbxx" chiltbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\chiltbx" libtbx "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\libtbx" Creating files in build directory: "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\build" dispatcher_include_template.bat setpaths.bat setpaths_all.bat setpaths_debug.bat unsetpaths.bat SConstruct Processing: "c:\users\phaserbuilder\nightlybuilds\cctbxvc2008\x64\current\modules\cctbx_project\libtbx\command_line" Traceback (most recent call last): File "..\modules\cctbx_project\libtbx\configure.py", line 34, in if not run(): File "..\modules\cctbx_project\libtbx\configure.py", line 29, in run libtbx.env_config.cold_start(sys.argv) File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\env_config.py", line 3005, in cold_start env.refresh() File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\env_config.py", line 2221, in refresh module.process_command_line_directories() File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\env_config.py", line 2545, in process_command_line_directories scan_for_libtbx_set_dispatcher_name=True) File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules\cctbx_project\libtbx\env_config.py", line 2442, in write_dispatcher try: import IPython File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\IPython\__init__.py", line 49, in from .terminal.embed import embed File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\IPython\terminal\embed.py", line 17, in from IPython.core.interactiveshell import DummyMod, InteractiveShell File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\IPython\core\interactiveshell.py", line 199, in class InteractiveShell(SingletonConfigurable): File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\IPython\core\interactiveshell.py", line 261, in InteractiveShell help="Set the color scheme (NoColor, Neutral, Linux, or LightBG)." File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\traitlets\traitlets.py", line 2151, in __init__ values = [cast_unicode_py2(value) for value in values] File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\ipython_genutils\py3compat.py", line 26, in cast_unicode return decode(s, encoding) File "C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\conda_base\lib\site-packages\ipython_genutils\py3compat.py", line 17, in decode return s.decode(encoding, "replace") LookupError: unknown encoding: cp65001 Performing actions: build ===== Running in .: deleting dist, tests, tmp removing .pyc files in C:\Users\phaserbuilder\NightlyBuilds\CCTBXVC2008\x64\Current\modules, walk? True removed 2 files ===== Running in build: run configure.py Process failed with return code 1 07/10/2020 12:13:27.03