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exa-analytics
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exatomic
A unified platform for theoretical and computational chemists
https://exa-analytics.github.io/exatomic
Apache License 2.0
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ADF Tape21 parser
#185
herbertludowieg
closed
2 years ago
1
Frequency visualization
#184
herbertludowieg
closed
2 years ago
4
Fixing ADF orbital parser
#183
herbertludowieg
closed
4 years ago
2
ADF orbital parser
#182
herbertludowieg
closed
4 years ago
0
Frequency visualization
#181
herbertludowieg
closed
1 year ago
1
Changing to a 0 based index for va displaced index generator
#180
herbertludowieg
closed
4 years ago
0
Isotope mass mapper
#179
herbertludowieg
closed
4 years ago
2
Testing something to get travis to send coverage report
#178
herbertludowieg
closed
4 years ago
0
Coveralls not updated
#177
herbertludowieg
closed
4 years ago
0
Disabling parallel execution of jitted functions
#176
herbertludowieg
closed
4 years ago
1
Issue #174
#175
tjduigna
closed
4 years ago
1
Failing tests
#174
herbertludowieg
closed
4 years ago
1
Issue with pandas 0.25.2
#173
herbertludowieg
closed
4 years ago
0
Extending the sym2mass mapper to account for isotopes of elements
#172
herbertludowieg
closed
4 years ago
2
Inconsistency in dealing with fdx list as an index
#171
herbertludowieg
closed
4 years ago
0
Va input generator bug
#170
herbertludowieg
closed
4 years ago
5
Va input generator is not working
#169
herbertludowieg
closed
4 years ago
1
Align atom on arbitrary axis and addition of new centering methods
#168
herbertludowieg
closed
4 years ago
5
Align molecule along an axis and new centering methods
#167
herbertludowieg
closed
4 years ago
1
Issue with atom.center
#166
herbertludowieg
closed
4 years ago
2
ADF Atom parser
#165
herbertludowieg
closed
5 years ago
0
Fixing bug in rotation of molecule
#164
herbertludowieg
closed
5 years ago
0
Bug in the exatomic.core.atom.Atom.rotate method
#163
herbertludowieg
closed
5 years ago
0
ZPVC tests
#162
herbertludowieg
closed
5 years ago
0
Adding tests for codes
#161
herbertludowieg
closed
2 years ago
1
Adf nmr and j coupling parsers
#160
herbertludowieg
closed
5 years ago
1
ADF parsers
#159
herbertludowieg
closed
5 years ago
1
Generalized method for adding tensors to display
#158
herbertludowieg
opened
5 years ago
0
Update legal
#157
herbertludowieg
closed
5 years ago
0
IR and NMR plotting
#156
herbertludowieg
closed
5 years ago
5
Plotting NMR spectra and IR spectra
#155
herbertludowieg
closed
5 years ago
4
Vibrational Averaging
#154
herbertludowieg
closed
5 years ago
1
GUI throws ValueError
#153
tjduigna
opened
5 years ago
2
WIP: Updates js deps and removes vulnerability warning
#152
tjduigna
closed
1 year ago
5
Add logging functionality
#151
tjduigna
closed
5 years ago
0
Atom table transformations
#150
herbertludowieg
closed
5 years ago
3
Implementation of the universal force field
#149
avmarchenko
opened
5 years ago
2
Generalize the Gaussian frequency parser and add nmr shielding tensor parser
#148
herbertludowieg
closed
5 years ago
1
Adding patch for type specification when adding molecular orbitals
#147
herbertludowieg
closed
5 years ago
2
corrected unit conversion in diffusion.einstein_relation
#146
adamphil
closed
5 years ago
0
Incorrect units conversion in diffusion.einstein_relation()
#145
adamphil
closed
5 years ago
1
Molecular orbital issues
#144
herbertludowieg
closed
5 years ago
2
Orbital labeling on Universe Widget
#143
herbertludowieg
opened
5 years ago
0
NWChem input
#142
herbertludowieg
opened
5 years ago
0
VROA
#141
herbertludowieg
closed
5 years ago
1
VROA
#140
herbertludowieg
closed
5 years ago
1
Logging
#139
avmarchenko
opened
5 years ago
1
Issue 130
#138
avmarchenko
closed
5 years ago
0
Nwchem frequency parser
#137
herbertludowieg
closed
5 years ago
1
Quirks of the travis build
#136
tjduigna
closed
2 years ago
4
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