| Summary: | PSI4 fails to run | ||
|---|---|---|---|
| Product: | [Fedora] Fedora | Reporter: | Henrique C. S. Junior <henriquecsj> |
| Component: | psi4 | Assignee: | Susi Lehtola <susi.lehtola> |
| Status: | CLOSED ERRATA | QA Contact: | Fedora Extras Quality Assurance <extras-qa> |
| Severity: | high | Docs Contact: | |
| Priority: | unspecified | ||
| Version: | 25 | CC: | susi.lehtola |
| Target Milestone: | --- | ||
| Target Release: | --- | ||
| Hardware: | x86_64 | ||
| OS: | Linux | ||
| Whiteboard: | |||
| Fixed In Version: | psi4-1.0-2.2118f2fgit.fc25 psi4-1.0-2.2118f2fgit.fc24 | Doc Type: | If docs needed, set a value |
| Doc Text: | Story Points: | --- | |
| Clone Of: | Environment: | ||
| Last Closed: | 2017-04-27 05:50:47 UTC | Type: | Bug |
| Regression: | --- | Mount Type: | --- |
| Documentation: | --- | CRM: | |
| Verified Versions: | Category: | --- | |
| oVirt Team: | --- | RHEL 7.3 requirements from Atomic Host: | |
| Cloudforms Team: | --- | Target Upstream Version: | |
| Bug Depends On: | 1419365 | ||
| Bug Blocks: | |||
As discussed on https://github.com/psi4/psi4/issues/531, the Boost dependency has been since removed from Psi4. As soon as a new official release is made upstream, I'll update the packages. I've ported the spec file to the newest git snapshot. As soon as the dependencies of bug #1419365 are resolved (two packages need to be reviewed), I can update the package in Fedora. pybind11-2.0.1-5.fc25 psi4-1.0-1.926879egit.fc25 has been submitted as an update to Fedora 25. https://bodhi.fedoraproject.org/updates/FEDORA-2017-096890604d pybind11-2.0.1-5.fc24 psi4-1.0-1.926879egit.fc24 has been submitted as an update to Fedora 24. https://bodhi.fedoraproject.org/updates/FEDORA-2017-31ced2cf47 psi4-1.0-1.926879egit.fc24, pybind11-2.0.1-5.fc24 has been pushed to the Fedora 24 testing repository. If problems still persist, please make note of it in this bug report. See https://fedoraproject.org/wiki/QA:Updates_Testing for instructions on how to install test updates. You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2017-31ced2cf47 psi4-1.0-1.926879egit.fc25, pybind11-2.0.1-5.fc25 has been pushed to the Fedora 25 testing repository. If problems still persist, please make note of it in this bug report. See https://fedoraproject.org/wiki/QA:Updates_Testing for instructions on how to install test updates. You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2017-096890604d psi4-1.0-2.2118f2fgit.fc25 pybind11-2.0.1-5.fc25 has been submitted as an update to Fedora 25. https://bodhi.fedoraproject.org/updates/FEDORA-2017-096890604d psi4-1.0-2.2118f2fgit.fc24 pybind11-2.0.1-5.fc24 has been submitted as an update to Fedora 24. https://bodhi.fedoraproject.org/updates/FEDORA-2017-31ced2cf47 psi4-1.0-2.2118f2fgit.fc24, pybind11-2.0.1-5.fc24 has been pushed to the Fedora 24 testing repository. If problems still persist, please make note of it in this bug report. See https://fedoraproject.org/wiki/QA:Updates_Testing for instructions on how to install test updates. You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2017-31ced2cf47 psi4-1.0-2.2118f2fgit.fc25, pybind11-2.0.1-5.fc25 has been pushed to the Fedora 25 testing repository. If problems still persist, please make note of it in this bug report. See https://fedoraproject.org/wiki/QA:Updates_Testing for instructions on how to install test updates. You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2017-096890604d psi4-1.0-2.2118f2fgit.fc25, pybind11-2.0.1-5.fc25 has been pushed to the Fedora 25 stable repository. If problems still persist, please make note of it in this bug report. psi4-1.0-2.2118f2fgit.fc24, pybind11-2.0.1-5.fc24 has been pushed to the Fedora 24 stable repository. If problems still persist, please make note of it in this bug report. |
Description of problem: Psi4 crashes immediately when executed. Version-Release number of selected component (if applicable): psi4-data-1.0-0.1.rc.15fc63cgit.fc25.noarch psi4-1.0-0.1.rc.15fc63cgit.fc25.x86_64 How reproducible: Try to run any simple calculation. Steps to Reproduce: 1. Create a basic input file: # Any line starting with the # character is a comment line #! Sample HF/cc-pVDZ H2O computation memory 250 mb molecule h2o { O H 1 0.96 H 1 0.96 2 104.5 } set basis cc-pVDZ energy('scf') 2. psi4 input.dat 3. crash Actual results: Psi4 shows a error message: An error has occurred python-side. Traceback (most recent call last): File "<string>", line 7, in <module> File "/usr/share/psi4/python/driver.py", line 45, in <module> import driver_util File "/usr/share/psi4/python/driver_util.py", line 30, in <module> from procedures import * File "/usr/share/psi4/python/procedures/__init__.py", line 1, in <module> from proc_table import procedures, hooks, energy_only_methods File "/usr/share/psi4/python/procedures/proc_table.py", line 198, in <module> for ssuper in proc.superfunctional_list(): File "/usr/share/psi4/python/procedures/functional.py", line 3605, in superfunctional_list sup = superfunctionals[key](key, 1, 1) File "/usr/share/psi4/python/procedures/functional.py", line 1953, in build_b3lypd1_superfunctional sup = build_b3lyp_superfunctional(name, npoints, deriv) File "/usr/share/psi4/python/procedures/functional.py", line 1224, in build_b3lyp_superfunctional sup = psi4.SuperFunctional.blank() TypeError: No to_python (by-value) converter found for C++ type: boost::shared_ptr<psi::SuperFunctional> Expected results: Quantum chemistry for everyone. Additional info: