add new easyblock for ORCA

easybuild/easyblocks/o/orca.py

@@ -0,0 +1,174 @@
+##
+# Copyright 2021 Vrije Universiteit Brussel
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild.  If not, see <http://www.gnu.org/licenses/>.
+##
+"""
+EasyBuild support for ORCA, implemented as an easyblock
+
+@author: Alex Domingo (Vrije Universiteit Brussel)
+"""
+import glob
+import os
+
+from distutils.version import LooseVersion
+from easybuild.easyblocks.generic.makecp import MakeCp
+from easybuild.easyblocks.generic.packedbinary import PackedBinary
+from easybuild.framework.easyconfig import CUSTOM
+from easybuild.tools.build_log import EasyBuildError
+from easybuild.tools.filetools import write_file
+from easybuild.tools.py2vs3 import string_type
+from easybuild.tools.systemtools import X86_64, get_cpu_architecture
+
+
+class EB_ORCA(PackedBinary, MakeCp):
+    """
+    ORCA installation files are extracted and placed in standard locations using 'files_to_copy' from MakeCp.
+    Sanity checks on files are automatically generated based on the contents of 'files_to_copy' by gathering
+    the target files in the build directory and checking their presence in the installation directory.
+    Sanity checks also include a quick test calculating the HF energy of a water molecule.
+    """
+
+    @staticmethod
+    def extra_options(extra_vars=None):
+        """Extra easyconfig parameters for ORCA."""
+        extra_vars = MakeCp.extra_options()
+        extra_vars.update(PackedBinary.extra_options())
+
+        # files_to_copy is not mandatory here, since we set it by default in install_step
+        extra_vars['files_to_copy'][2] = CUSTOM
+
+        return extra_vars
+
+    def __init__(self, *args, **kwargs):
+        """Init and validate easyconfig parameters and system architecture"""
+        super(EB_ORCA, self).__init__(*args, **kwargs)
+
+        # If user overwrites 'files_to_copy', custom 'sanity_check_paths' must be present
+        if self.cfg['files_to_copy'] and not self.cfg['sanity_check_paths']:
+            raise EasyBuildError("Found 'files_to_copy' option in easyconfig without 'sanity_check_paths'")
+
+        # Add orcaarch template for supported architectures
+        myarch = get_cpu_architecture()
+        if myarch == X86_64:
+            orcaarch = 'x86-64'
+        else:
+            raise EasyBuildError("Architecture %s is not supported by ORCA on EasyBuild", myarch)
+
+        self.cfg.template_values['orcaarch'] = orcaarch
+        self.cfg.generate_template_values()
+
+    def install_step(self):
+        """Install ORCA with MakeCp easyblock"""
+
+        if not self.cfg['files_to_copy']:
+            # Put installation files in standard locations
+            files_to_copy = [
+                (['auto*', 'orca*', 'otool*'], 'bin'),
+                (['*.pdf'], 'share'),
+            ]
+            # Version 5 extra files
+            if LooseVersion(self.version) >= LooseVersion('5.0.0'):
+                compoundmethods = (['ORCACompoundMethods'], 'bin')
+                files_to_copy.append(compoundmethods)
+            # Shared builds have additional libraries
+            libs_to_copy = (['liborca*'], 'lib')
+            if all([glob.glob(p) for p in libs_to_copy[0]]):
+                files_to_copy.append(libs_to_copy)
+
+            self.cfg['files_to_copy'] = files_to_copy
+
+        MakeCp.install_step(self)
+
+    def sanity_check_step(self):
+        """Custom sanity check for ORCA"""
+        custom_paths = None
+
+        if not self.cfg['sanity_check_paths']:
+            custom_paths = {'files': [], 'dirs': []}
+
+            if self.cfg['files_to_copy']:
+                # Convert 'files_to_copy' to list of files in build directory
+                for spec in self.cfg['files_to_copy']:
+                    if isinstance(spec, tuple):
+                        file_pattern = spec[0]
+                        dest_dir = spec[1]
+                    elif isinstance(spec, string_type):
+                        file_pattern = spec
+                        dest_dir = ''
+                    else:
+                        raise EasyBuildError(
+                            "Found neither string nor tuple as file to copy: '%s' (type %s)", spec, type(spec)
+                        )
+
+                    if isinstance(file_pattern, string_type):
+                        file_pattern = [file_pattern]
+
+                    source_files = []
+                    for pattern in file_pattern:
+                        source_files.extend(glob.glob(pattern))
+
+                    # Add files to custom sanity checks
+                    for source in source_files:
+                        if os.path.isfile(source):
+                            custom_paths['files'].append(os.path.join(dest_dir, source))
+                        else:
+                            custom_paths['dirs'].append(os.path.join(dest_dir, source))
+            else:
+                # Minimal check of files (needed by --module-only)
+                custom_paths['files'] = ['bin/orca']
+
+        # Simple test: HF energy of water molecule
+        test_input_content = """
+!HF DEF2-SVP
+%%PAL NPROCS %(nprocs)s END
+* xyz 0 1
+O   0.0000   0.0000   0.0626
+H  -0.7920   0.0000  -0.4973
+H   0.7920   0.0000  -0.4973
+*
+"""
+        nprocs = self.cfg.get('parallel', 1)
+        test_input_content = test_input_content % {'nprocs': nprocs}
+        test_input_path = os.path.join(self.builddir, 'eb_test_hf_water.inp')
+        write_file(test_input_path, test_input_content)
+
+        # Reference total energy
+        test_output_energy = '-75.95934031'
+        test_output_regex = 'FINAL SINGLE POINT ENERGY[ \t]*%s' % test_output_energy
+
+        # ORCA has to be executed using its full path to run in parallel
+        if os.path.isdir(os.path.join(self.installdir, 'bin')):
+            orca_bin = '$EBROOTORCA/bin/orca'
+        else:
+            orca_bin = '$(which orca)'
+
+        test_orca_cmd = "%s %s" % (orca_bin, test_input_path)
+
+        custom_commands = [
+            # Execute test in ORCA
+            test_orca_cmd,
+            # Repeat test and check total energy
+            "%s | grep -c '%s'" % (test_orca_cmd, test_output_regex),
+        ]
+
+        super(EB_ORCA, self).sanity_check_step(custom_paths=custom_paths, custom_commands=custom_commands)