Ecosyste.ms: Issues

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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

#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

#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

#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

#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