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libAtoms
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abcd
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--all stopped working
#116
gabor1
opened
2 weeks ago
0
add MongoDB srv support
#115
stenczelt
closed
2 weeks ago
1
support for mongodb+srv:// URIs
#114
stenczelt
opened
2 weeks ago
0
Fix ASE version
#113
ElliottKasoar
closed
2 weeks ago
0
Energy not added as info for ASE 3.23
#112
ElliottKasoar
closed
2 weeks ago
0
Change to pytest
#111
stenczelt
closed
2 weeks ago
2
modernisation: convert test suite to pytest
#110
stenczelt
closed
2 weeks ago
1
Apply black formatting
#109
ElliottKasoar
closed
2 weeks ago
2
Add poetry and update CI
#108
ElliottKasoar
closed
3 weeks ago
0
Add OpenSearch implementation
#107
ElliottKasoar
opened
10 months ago
2
updated `abcd exec` examples
#106
gelzinyte
closed
3 years ago
0
abcd download-ed configs have elements JSON string that messes up gap fitting
#105
gelzinyte
opened
3 years ago
4
abcd -e `key=value` doesn't get processed corretly
#104
gelzinyte
closed
3 years ago
2
fix #91: combining query and data in a mongo-friendly way
#103
gelzinyte
closed
2 years ago
0
ENH: summary ignores --all if histogram is printed
#102
stenczelt
closed
2 years ago
0
Switch from Travis to GitHub workflow
#101
gelzinyte
closed
3 weeks ago
1
Small fixes
#100
gelzinyte
closed
3 years ago
3
delete --yes on empty database gives error
#99
bernstei
closed
3 years ago
1
tutorial should show how to _store_ atoms
#98
bernstei
closed
3 years ago
1
need documentation for command line query synteax
#97
bernstei
opened
3 years ago
1
-f is not really optional for download -- no file type inference despite ase already doing this
#96
stenczelt
closed
3 years ago
3
python error printed when query results in no configs
#95
gabor1
closed
3 years ago
1
the != operator doesn't seem to work
#94
gabor1
opened
4 years ago
0
virials with 6 reals are not accepted
#93
gabor1
opened
4 years ago
1
string quoting characters not accepted consistently
#92
gabor1
closed
3 years ago
1
bug: delete-key not working
#91
stenczelt
closed
2 years ago
5
Question: absolute value in queries
#90
eszter137
opened
4 years ago
5
download error: "Unknown database type: xyz"
#89
eszter137
opened
4 years ago
2
visualiser: text box with parameters covers the graph
#88
eszter137
closed
3 years ago
2
histogram limits when query results in only one structure
#87
eszter137
opened
4 years ago
2
different numeric formats in queries
#86
eszter137
opened
4 years ago
0
Query for Filtering Between Force Thresholds
#85
htunstall
opened
4 years ago
1
logarithmic histogram bins
#84
stenczelt
opened
4 years ago
4
Updated command formatting in README.md
#83
stenczelt
closed
4 years ago
0
BUG: summary -a option breaks when histogram is trying to be printed
#82
stenczelt
closed
2 years ago
2
downloaded structures cannot be reuploaded
#81
stenczelt
opened
4 years ago
7
list object from info goes to arrays if length of it = n_atoms
#80
stenczelt
opened
4 years ago
2
"-qexec" argument for advanced queries
#79
fekad
opened
4 years ago
3
Documentation
#78
fekad
opened
4 years ago
0
`energy' key cannot be uploaded
#77
gabor1
closed
4 years ago
3
frame numbers in error reporting
#76
gabor1
opened
4 years ago
2
Function/arithmetic expressions in queries
#75
fekad
opened
4 years ago
2
Optimade
#74
gabor1
closed
4 years ago
3
missing Lark package?
#73
gabor1
closed
4 years ago
1
Show the type and shape of the properti in summary
#72
fekad
closed
4 years ago
2
not operator doesn't work properly in most query expressions
#71
fekad
opened
4 years ago
1
resurrect formula as a derived data
#70
fekad
closed
4 years ago
0
allow single quotes (As well as double quotes) for string quotation
#69
fekad
closed
4 years ago
0
Use cases for testing
#68
fekad
closed
3 years ago
2
New mongo backend
#67
fekad
closed
4 years ago
0
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