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hash_structure does not produce the same before & after ASE's write & read to XYZ
#118
opened Dec 8, 2024 by
stenczelt
abcd download-ed configs have elements JSON string that messes up gap fitting
#105
opened Apr 14, 2021 by
gelzinyte
need documentation for command line query synteax
enhancement
New feature or request
#97
opened Jul 11, 2020 by
bernstei
the != operator doesn't seem to work
annoy
bug
Something isn't working
query parser
#94
opened Apr 9, 2020 by
gabor1
virials with 6 reals are not accepted
annoy
enhancement
New feature or request
#93
opened Apr 8, 2020 by
gabor1
Question: absolute value in queries
doc
Add documentation for this
#90
opened Mar 16, 2020 by
eszter137
download error: "Unknown database type: xyz"
duplicate
This issue or pull request already exists
#89
opened Mar 16, 2020 by
eszter137
histogram limits when query results in only one structure
enhancement
New feature or request
#87
opened Mar 13, 2020 by
eszter137
Query for Filtering Between Force Thresholds
enhancement
New feature or request
#85
opened Feb 24, 2020 by
htunstall
downloaded structures cannot be reuploaded
bug
Something isn't working
#81
opened Dec 17, 2019 by
stenczelt
list object from info goes to arrays if length of it = n_atoms
enhancement
New feature or request
#80
opened Dec 17, 2019 by
stenczelt
"-qexec" argument for advanced queries
enhancement
New feature or request
#79
opened Nov 15, 2019 by
fekad
frame numbers in error reporting
enhancement
New feature or request
#76
opened Nov 4, 2019 by
gabor1
Function/arithmetic expressions in queries
complex queries
major new feature
query parser
#75
opened Nov 1, 2019 by
fekad
not operator doesn't work properly in most query expressions
enhancement
New feature or request
query parser
#71
opened Oct 16, 2019 by
fekad
add option to ignore case in key names
enhancement
New feature or request
#66
opened Aug 29, 2019 by
jameskermode
Warning for query with wrong order (e.g.
-q "0.01>E_CC_MP2_2B"
)
query parser
#54
opened Jul 17, 2019 by
eszter137
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