add new easyblock for ORCA

[lexming]

Features:

• installation files are places in standard locations (bin, lib...) using files_to_copy from MakeCp
• sanity_check_paths are automatized based on the contents of files_to_copy, it gathers the target files in the build directory and checks that they are present in the installation directory
• executes a simple quick test (HF energy of water molecule) in sanity_check_commands

Tested to work with ORCA v4.0.0 and later releases.

[lexming]

Test report in easybuilders/easybuild-easyconfigs#13347 (comment)

[ocaisa]

Test report by @ocaisa

Overview of tested easyconfigs (in order)

• SUCCESS ORCA-4.2.1-gompi-2019b.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
generoso - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz, Python 3.6.8
See https://gist.github.com/9f11569c17c004f5ef93021b05a05391 for a full test report.

[ocaisa]

Test report by @ocaisa

Overview of tested easyconfigs (in order)

• **FAIL (unhandled exception: 'NoneType' object is not iterable)Traceback (most recent call last):
  File "/users/ocaisa/EasyBuild_Git/easybuild-framework/easybuild/main.py", line 118, in build_and_install_software
  (ec_res['success'], app_log, err) = build_and_install_one(ec, init_env)
  File "/users/ocaisa/EasyBuild_Git/easybuild-framework/easybuild/framework/easyblock.py", line 3691, in build_and_install_one
  result = app.run_all_steps(run_test_cases=run_test_cases)
  File "/users/ocaisa/EasyBuild_Git/easybuild-framework/easybuild/framework/easyblock.py", line 3582, in run_all_steps
  self.run_step(step_name, step_methods)
  File "/users/ocaisa/EasyBuild_Git/easybuild-framework/easybuild/framework/easyblock.py", line 3435, in run_step
  step_method(self)()
  File "/tmp/eb-2z1tnfw7/included-easyblocks-o5uxtum4/easybuild/easyblocks/orca.py", line 84, in sanity_check_step
  for spec in self.cfg['files_to_copy']:
  TypeError: 'NoneType' object is not iterable
  ** ORCA-4.2.1-gompi-2019b.eb

Build succeeded for 0 out of 1 (1 easyconfigs in total)
generoso - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz, Python 3.6.8
See https://gist.github.com/1ab6f94835c61389a1dcceea2b2e8db1 for a full test report.

[ocaisa]

Test report by @ocaisa

Overview of tested easyconfigs (in order)

• SUCCESS ORCA-4.2.1-gompi-2019b.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
generoso - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz, Python 3.6.8
See https://gist.github.com/80ea988141316f774f87c4c16a32b618 for a full test report.

[ocaisa]

Test report by @ocaisa

Overview of tested easyconfigs (in order)

• SUCCESS ORCA-4.2.1-gompi-2019b.eb

Build succeeded for 1 out of 1 (1 easyconfigs in total)
generoso - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz, Python 3.6.8
See https://gist.github.com/94bf45c4c422ececd157fe10a0c98157 for a full test report.

[ocaisa]

Sorry for the delay in getting back to this!