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tilde-lab
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aiida-crystal-dft
AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University
MIT License
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fix for "Excepted" error in phonons calculations (Issue 71)
#72
akvatol
closed
2 weeks ago
1
Successful CRYSTAL output is treated as erroneous in a workflow
#71
blokhin
opened
1 month ago
2
spglib version fix
#70
akvatol
closed
2 months ago
0
Add further tweaking for more recent AiiDA versions
#69
blokhin
opened
3 months ago
3
Problems on AiiDA v2.5.1
#68
blokhin
closed
3 months ago
1
AiiDA's UNKNOWN_ERROR
#67
blokhin
closed
1 year ago
2
Failing *recursive_update* due to the details in the template
#66
blokhin
opened
1 year ago
2
Fix install from git
#65
knopki
closed
1 year ago
5
Add CodeQL workflow for GitHub code scanning
#64
lgtm-com[bot]
closed
1 year ago
0
Non-informative errors if yascheduler fails
#63
blokhin
opened
2 years ago
5
Additional workflow step to check a non-magnetic state energy
#62
blokhin
opened
2 years ago
3
Update to AiiDA 2.0
#61
blokhin
closed
2 years ago
0
development status now parsed from `setup.json`
#60
ltalirz
closed
2 years ago
1
Set title = label
#59
blokhin
closed
2 years ago
0
Cosmetic improvement of the exponential notation
#58
blokhin
opened
3 years ago
2
AiiDA apparently confuses *p*- and *sp*-orbitals in our basis set implementation
#57
blokhin
opened
3 years ago
1
guess_spinlock: NotImplementedError: Structure does not contain transition elements
#56
blokhin
opened
3 years ago
1
Verdi daemon workers may consume all the RAM easily
#55
blokhin
opened
3 years ago
0
MPDS-AiiDA workflow has internal check inconsistency
#54
blokhin
opened
3 years ago
0
Phonon template problem
#53
blokhin
opened
3 years ago
3
Add *get_geometry* from MPDS workflows to the *outline*
#52
blokhin
opened
3 years ago
1
Templates are not rewritten in ~/.aiida/mpds_aiida upon repository update during re-install
#51
blokhin
closed
3 years ago
1
D12 schema geometry: sometimes EXTERNAL is unsuitable
#50
blokhin
closed
2 years ago
1
D12 schema section fock_mixing should be merged with numerical
#49
blokhin
opened
3 years ago
0
Spelling: optimise should be optimize everywhere
#48
blokhin
opened
3 years ago
0
Fort.25 parser bands problem
#47
blokhin
opened
3 years ago
1
SPECIAL_K still misses some cases
#46
blokhin
opened
3 years ago
3
Add continuous integration via GitHub Actions
#45
ansobolev
closed
4 years ago
1
io/pycrystal/out.py -> get_parameters: TypeError: bad operand type for abs(): 'NoneType'
#44
blokhin
closed
3 years ago
0
Double call `super(PropertiesParser, self).__init__(calc_node)`
#43
blokhin
closed
4 years ago
0
CVE-2020-13596 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
#42
mend-bolt-for-github[bot]
closed
4 years ago
0
CVE-2020-13254 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
#41
mend-bolt-for-github[bot]
closed
4 years ago
0
CVE-2020-13091 (High) detected in pandas-0.24.2-cp27-cp27mu-manylinux1_x86_64.whl
#40
mend-bolt-for-github[bot]
closed
4 years ago
0
BasisFile parsing troubles
#39
blokhin
closed
4 years ago
3
KeyError in add_valence_electrons
#38
blokhin
closed
4 years ago
5
UserWarning: clean_workdir is a Node, while submitting a workchain
#37
blokhin
closed
4 years ago
0
Gaussian basis set handling: aiida ORM types and electron edits should be decoupled
#36
blokhin
closed
4 years ago
2
CVE-2020-1747 (High) detected in PyYAML-3.13.tar.gz
#35
mend-bolt-for-github[bot]
closed
4 years ago
0
Gaussian basis set handling is distributed (and re-implemented) across 3 different spots
#34
blokhin
opened
4 years ago
0
verdi data crystal uploadfamily: AiidaDeprecationWarning and format error
#33
blokhin
closed
4 years ago
3
CVE-2020-9402 (Medium) detected in Django-1.11.25-py2.py3-none-any.whl
#32
mend-bolt-for-github[bot]
closed
4 years ago
0
CVE-2019-20477 (Medium) detected in PyYAML-3.13.tar.gz
#31
mend-bolt-for-github[bot]
closed
4 years ago
0
Properties d3 input BAND section erroneously generated
#30
blokhin
closed
4 years ago
19
D12 schema does not allow PREOPTGEOM for elastic and phonon calc scenarios
#29
blokhin
closed
4 years ago
1
Problem reading fort.9
#28
blokhin
closed
4 years ago
1
Remove __future__ as we do not support Py2
#27
blokhin
closed
4 years ago
1
Bug in guess_oxistates
#26
blokhin
closed
4 years ago
1
Predefined families should appear in **listfamilies**
#25
blokhin
closed
4 years ago
4
CRYSTAL output name should be OUTPUT, not _scheduler-stderr.txt
#24
blokhin
closed
4 years ago
3
Get rid of options->resources
#23
blokhin
closed
4 years ago
1
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