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Add tests for solvent writers #104

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martimunicoy opened this issue Nov 24, 2020 · 2 comments · Fixed by #100 or #99
Closed

Add tests for solvent writers #104

martimunicoy opened this issue Nov 24, 2020 · 2 comments · Fixed by #100 or #99
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@martimunicoy @laumalo
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testing Testing and benchmarking development

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@martimunicoy
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The classes that write solvent templates need to be tested. We can start by adding a test for the new OPLSOBC. Besides, a test for the OBC2 should also be added.
@martimunicoy
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I attach the templates to be used as reference when validating OPLSOBC: OBC_for_OPLS_test.zip

@martimunicoy martimunicoy added the testing Testing and benchmarking development label Nov 24, 2020
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laumalo commented Nov 24, 2020

To validate OPLOBC template writer:

from peleffy.tests.test_solvent import TestSolvent

test = TestSolvent()
test.test_OBCOPLS_writer()

@laumalo laumalo linked a pull request Nov 24, 2020 that will close this issue
Add writer of OBC parameters template #100
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@martimunicoy martimunicoy linked a pull request Dec 1, 2020 that will close this issue
peleffy 1.1.0 release #99
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5 tasks
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