Skip to content

add new easyblock for ORCA#2504

Merged
ocaisa merged 6 commits intoeasybuilders:developfrom
lexming:orca
Jul 19, 2021
Merged

add new easyblock for ORCA#2504
ocaisa merged 6 commits intoeasybuilders:developfrom
lexming:orca

Conversation

@lexming
Copy link
Copy Markdown
Contributor

@lexming lexming commented Jul 6, 2021

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 lexming added the new label Jul 6, 2021
@lexming lexming added this to the 4.x milestone Jul 6, 2021
@lexming lexming mentioned this pull request Jul 6, 2021
Merged
@lexming
Copy link
Copy Markdown
Contributor Author

lexming commented Jul 6, 2021

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

@lexming lexming mentioned this pull request Jul 6, 2021
Merged
@ocaisa
Copy link
Copy Markdown
Member

ocaisa commented Jul 7, 2021

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
Copy link
Copy Markdown
Member

ocaisa commented Jul 7, 2021

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
ocaisa requested changes Jul 7, 2021
View reviewed changes
Comment thread easybuild/easyblocks/o/orca.py Outdated
Comment thread easybuild/easyblocks/o/orca.py Outdated
@ocaisa
Copy link
Copy Markdown
Member

ocaisa commented Jul 19, 2021

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
Copy link
Copy Markdown
Member

ocaisa commented Jul 19, 2021

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
Copy link
Copy Markdown
Member

ocaisa commented Jul 19, 2021

Sorry for the delay in getting back to this!

@ocaisa ocaisa merged commit 578e25c into easybuilders:develop Jul 19, 2021
@lexming lexming deleted the orca branch July 20, 2021 08:58
@boegel boegel modified the milestones: 4.x, next release (4.4.2?) Aug 9, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@ocaisa ocaisa ocaisa approved these changes

Assignees

No one assigned

Labels

new

Projects

None yet

Milestone

4.4.2

Development

Successfully merging this pull request may close these issues.

3 participants

@lexming @ocaisa @boegel