Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / tilde-lab/aiida-crystal-dft issues and pull requests
#72 - fix for "Excepted" error in phonons calculations (Issue 71)
Pull Request -
State: closed - Opened by akvatol 2 months ago
- 1 comment
#71 - Successful CRYSTAL output is treated as erroneous in a workflow
Issue -
State: open - Opened by blokhin 2 months ago
- 2 comments
Labels: bug, enhancement, blocker
#70 - spglib version fix
Pull Request -
State: closed - Opened by akvatol 4 months ago
#69 - Add further tweaking for more recent AiiDA versions
Pull Request -
State: open - Opened by blokhin 4 months ago
- 3 comments
Labels: enhancement, help wanted
#68 - Problems on AiiDA v2.5.1
Issue -
State: closed - Opened by blokhin 4 months ago
- 1 comment
Labels: bug, help wanted
#67 - AiiDA's UNKNOWN_ERROR
Issue -
State: closed - Opened by blokhin almost 2 years ago
- 2 comments
Labels: bug
#66 - Failing *recursive_update* due to the details in the template
Issue -
State: open - Opened by blokhin almost 2 years ago
- 2 comments
Labels: bug
#65 - Fix install from git
Pull Request -
State: closed - Opened by knopki almost 2 years ago
- 5 comments
#64 - Add CodeQL workflow for GitHub code scanning
Pull Request -
State: closed - Opened by lgtm-com[bot] almost 2 years ago
#63 - Non-informative errors if yascheduler fails
Issue -
State: open - Opened by blokhin about 2 years ago
- 5 comments
Labels: bug, enhancement
#62 - Additional workflow step to check a non-magnetic state energy
Issue -
State: open - Opened by blokhin about 2 years ago
- 3 comments
Labels: enhancement
#61 - Update to AiiDA 2.0
Pull Request -
State: closed - Opened by blokhin about 2 years ago
#60 - development status now parsed from `setup.json`
Issue -
State: closed - Opened by ltalirz almost 3 years ago
- 1 comment
#59 - Set title = label
Pull Request -
State: closed - Opened by blokhin almost 3 years ago
#58 - Cosmetic improvement of the exponential notation
Issue -
State: open - Opened by blokhin over 3 years ago
- 2 comments
Labels: enhancement
#57 - AiiDA apparently confuses *p*- and *sp*-orbitals in our basis set implementation
Issue -
State: open - Opened by blokhin over 3 years ago
- 1 comment
Labels: bug, enhancement
#56 - guess_spinlock: NotImplementedError: Structure does not contain transition elements
Issue -
State: open - Opened by blokhin over 3 years ago
- 1 comment
Labels: bug, enhancement
#55 - Verdi daemon workers may consume all the RAM easily
Issue -
State: open - Opened by blokhin over 3 years ago
Labels: invalid, question
#54 - MPDS-AiiDA workflow has internal check inconsistency
Issue -
State: open - Opened by blokhin over 3 years ago
Labels: bug, enhancement
#53 - Phonon template problem
Issue -
State: open - Opened by blokhin over 3 years ago
- 3 comments
Labels: bug, enhancement
#52 - Add *get_geometry* from MPDS workflows to the *outline*
Issue -
State: open - Opened by blokhin over 3 years ago
- 1 comment
Labels: enhancement
#51 - Templates are not rewritten in ~/.aiida/mpds_aiida upon repository update during re-install
Issue -
State: closed - Opened by blokhin almost 4 years ago
- 1 comment
#50 - D12 schema geometry: sometimes EXTERNAL is unsuitable
Issue -
State: closed - Opened by blokhin almost 4 years ago
- 1 comment
Labels: enhancement
#49 - D12 schema section fock_mixing should be merged with numerical
Issue -
State: open - Opened by blokhin almost 4 years ago
Labels: invalid, question
#48 - Spelling: optimise should be optimize everywhere
Issue -
State: open - Opened by blokhin almost 4 years ago
Labels: enhancement
#47 - Fort.25 parser bands problem
Issue -
State: open - Opened by blokhin about 4 years ago
- 1 comment
#46 - SPECIAL_K still misses some cases
Issue -
State: open - Opened by blokhin about 4 years ago
- 3 comments
#45 - Add continuous integration via GitHub Actions
Pull Request -
State: closed - Opened by ansobolev about 4 years ago
- 1 comment
#44 - io/pycrystal/out.py -> get_parameters: TypeError: bad operand type for abs(): 'NoneType'
Issue -
State: closed - Opened by blokhin about 4 years ago
Labels: bug
#43 - Double call `super(PropertiesParser, self).__init__(calc_node)`
Issue -
State: closed - Opened by blokhin about 4 years ago
#42 - CVE-2020-13596 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
Issue -
State: closed - Opened by mend-bolt-for-github[bot] over 4 years ago
Labels: security vulnerability
#41 - CVE-2020-13254 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
Issue -
State: closed - Opened by mend-bolt-for-github[bot] over 4 years ago
Labels: security vulnerability
#40 - CVE-2020-13091 (High) detected in pandas-0.24.2-cp27-cp27mu-manylinux1_x86_64.whl
Issue -
State: closed - Opened by mend-bolt-for-github[bot] over 4 years ago
Labels: security vulnerability
#39 - BasisFile parsing troubles
Issue -
State: closed - Opened by blokhin over 4 years ago
- 3 comments
#38 - KeyError in add_valence_electrons
Issue -
State: closed - Opened by blokhin over 4 years ago
- 5 comments
Labels: blocker
#37 - UserWarning: clean_workdir is a Node, while submitting a workchain
Issue -
State: closed - Opened by blokhin over 4 years ago
#36 - Gaussian basis set handling: aiida ORM types and electron edits should be decoupled
Issue -
State: closed - Opened by blokhin over 4 years ago
- 2 comments
#35 - CVE-2020-1747 (High) detected in PyYAML-3.13.tar.gz
Issue -
State: closed - Opened by mend-bolt-for-github[bot] over 4 years ago
Labels: security vulnerability
#34 - Gaussian basis set handling is distributed (and re-implemented) across 3 different spots
Issue -
State: open - Opened by blokhin over 4 years ago
Labels: enhancement
#33 - verdi data crystal uploadfamily: AiidaDeprecationWarning and format error
Issue -
State: closed - Opened by blokhin over 4 years ago
- 3 comments
#32 - CVE-2020-9402 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
Issue -
State: closed - Opened by mend-bolt-for-github[bot] over 4 years ago
Labels: security vulnerability
#31 - CVE-2019-20477 (Medium) detected in PyYAML-3.13.tar.gz
Issue -
State: closed - Opened by mend-bolt-for-github[bot] over 4 years ago
Labels: security vulnerability
#30 - Properties d3 input BAND section erroneously generated
Issue -
State: closed - Opened by blokhin over 4 years ago
- 19 comments
Labels: blocker
#29 - D12 schema does not allow PREOPTGEOM for elastic and phonon calc scenarios
Issue -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
Labels: enhancement, blocker
#28 - Problem reading fort.9
Issue -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#27 - Remove __future__ as we do not support Py2
Pull Request -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#26 - Bug in guess_oxistates
Issue -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#25 - Predefined families should appear in **listfamilies**
Issue -
State: closed - Opened by blokhin over 4 years ago
- 4 comments
Labels: enhancement
#24 - CRYSTAL output name should be OUTPUT, not _scheduler-stderr.txt
Issue -
State: closed - Opened by blokhin over 4 years ago
- 3 comments
#23 - Get rid of options->resources
Issue -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#22 - *verdi process report PK* gives the whole output log (if succeeded) spoiling the terminal
Issue -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#21 - ORM links problem
Issue -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#20 - CVE-2020-7471 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
Issue -
State: closed - Opened by mend-bolt-for-github[bot] over 4 years ago
Labels: security vulnerability
#19 - MPDS_KEY cannot be always read from env
Issue -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#18 - Param *properties_code* cannot be omitted
Issue -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#17 - Remove six module due to the full switch to the Py3
Pull Request -
State: closed - Opened by blokhin over 4 years ago
- 3 comments
#16 - max_e = 14 for f
Pull Request -
State: closed - Opened by blokhin over 4 years ago
- 1 comment
#15 - CVE-2017-18342 (High) detected in PyYAML-3.13.tar.gz
Issue -
State: closed - Opened by mend-bolt-for-github[bot] almost 5 years ago
- 1 comment
Labels: security vulnerability
#14 - CVE-2019-19844 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
Issue -
State: closed - Opened by mend-bolt-for-github[bot] almost 5 years ago
Labels: security vulnerability
#13 - CVE-2019-19118 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
Issue -
State: closed - Opened by mend-bolt-for-github[bot] almost 5 years ago
Labels: security vulnerability
#12 - CVE-2018-16984 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
Issue -
State: closed - Opened by mend-bolt-for-github[bot] almost 5 years ago
Labels: security vulnerability
#11 - CVE-2019-18874 (High) detected in psutil-5.6.3.tar.gz
Issue -
State: closed - Opened by mend-bolt-for-github[bot] almost 5 years ago
- 1 comment
Labels: security vulnerability
#10 - Cannot handle trigonal crystal system
Issue -
State: closed - Opened by blokhin almost 5 years ago
#9 - Add BasisFile.parse() and improve readability
Pull Request -
State: closed - Opened by blokhin almost 5 years ago
- 1 comment
#8 - Better handle version
Pull Request -
State: closed - Opened by blokhin almost 5 years ago
#7 - Please, let us avoid import star
Issue -
State: closed - Opened by blokhin almost 5 years ago
- 5 comments
#6 - Why do we need to bundle an external module inside?
Pull Request -
State: closed - Opened by blokhin almost 5 years ago
- 2 comments
#5 - Update f34.py
Pull Request -
State: closed - Opened by blokhin almost 5 years ago
#4 - Cannot cancel calculation
Issue -
State: closed - Opened by blokhin over 5 years ago
- 2 comments
#3 - Not a best practice of the MPDS usage
Issue -
State: closed - Opened by blokhin over 5 years ago
- 1 comment
#2 - Reduce a number of external dependencies
Issue -
State: closed - Opened by blokhin over 5 years ago
- 5 comments
#1 - Incorrect class name Symmetrise3DStructure
Issue -
State: closed - Opened by blokhin over 5 years ago
- 1 comment