- Jan 19, 2018
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M.D. Driver authored
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M.D. Driver authored
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- Jan 17, 2018
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M.D. Driver authored
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M.D. Driver authored
more than one null SSIP is added (in a list they can be distinguished). Updated test for benzene to also check that the expected number of SSIPs are returned as this contains 2 null SSIPs.
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- Dec 21, 2017
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M.D. Driver authored
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- Dec 20, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
remove dependency on children from parent pom, put version for ssip-core in siblings that depend on it.
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M.D. Driver authored
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M.D. Driver authored
calculation to 10^-10.
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M.D. Driver authored
dependence in association constant calculation. This lead to change in free and bound concentrations (several orders below convergence threshold).
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M.D. Driver authored
(negative) SSIP interactions. Use a spline interpolator to fit the initial points to allow calculation of interaction energy at absolute zero, when given energy at 298K for the interaction. Implementation of parameterized unit tests to ensure good test coverage over the range of values.
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M.D. Driver authored
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- Dec 09, 2017
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M.D. Driver authored
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- Dec 07, 2017
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Mark Williamson authored
However, seeing this https://github.com/powermock/powermock/issues/864 when using powermock 2.0.0-beta.5 This worked before the merge; I have no idea what is different here.
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- Nov 28, 2017
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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- Nov 27, 2017
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Mark J. Williamson authored
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Mark J. Williamson authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
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M.D. Driver authored
This is now down on creation of the SSIP molecule to ensure consistency in atomID labelling betwee nthe CmlMolecule and the SSIPs.
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M.D. Driver authored
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- Nov 26, 2017
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M.D. Driver authored
Conflicts: pom.xml ssip-core/src/test/java/uk/ac/cam/ch/hunter/ssip/core/cml/io/CMLReaderTest.java ssip-core/src/test/java/uk/ac/cam/ch/hunter/ssip/core/cml/io/CmlWriterTest.java ssip-core/src/test/java/uk/ac/cam/ch/hunter/ssip/core/io/SsipMoleculeReaderTest.java ssip-core/src/test/java/uk/ac/cam/ch/hunter/ssip/core/io/SsipMoleculeWriterTest.java
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M.D. Driver authored
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Mark J. Williamson authored
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