tilde-lab aiida-crystal-dft issues

tilde-lab / aiida-crystal-dft

AiiDA plugin for the ab initio modeling suite CRYSTAL, developed in Turin University

MIT License

3 stars 4 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

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