Peter Eastman
fe0550bb7b
Create bonds based on chem_comp_bond records ( #4904 )
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* Create bonds based on chem_comp_bond records
* Fixed a test that assumed bonds would be in a particular order
2025-04-22 08:58:54 -07:00
Peter Eastman
e62bdf6adb
API improvements ( #4437 )
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* Can use getPlatform() instead of getPlatformByName()
* More concise arguments for getState()
2024-02-13 15:29:55 -08:00
Peter Eastman
889baef66e
writeFile() accepts a filename instead of a file object ( #4162 )
2023-08-02 13:59:55 -07:00
Peter Eastman
e53bdc5eab
Top level Python module is now "openmm" ( #3000 )
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* Top level Python module is now "openmm"
* Updated module names in examples
* Updated module names in documentation
* Updated module in CI scripts
* Added deprecation warning
2021-02-01 09:40:37 -08:00
peastman
c16db8e950
Fixed handling of insertion codes in PDBx/mmCIF files
2019-12-30 10:22:15 -08:00
joaorodrigues
25ff85b77e
Added test to check for proper read/write of PDBx/mmCIF files
2019-10-09 14:57:11 -07:00
João Rodrigues
8d59a6be67
Fixed test file name. Humans should not multithread.
2017-09-25 19:50:17 -07:00
João Rodrigues
9a5004bfa9
Added test for multiple chains in mmCIF files
2017-09-25 16:28:49 -07:00
peastman
e5756619f1
PDBxFile records bonds
2017-05-19 11:29:40 -07:00
Robert McGibbon
df071ec713
Close PDBx file before deleting to fix windows test failure in TestPDbxFile.py
2015-08-12 17:46:42 -07:00
Jason Swails
16fdf4a867
Add test cases for PDBxReporter
2015-08-08 16:29:45 -04:00
Peter Eastman
0a0f021469
Continuing triclinic box support in Python layer
2015-02-09 13:28:15 -08:00
