Commits · 89eec67cc96cef708db205c8bdd53b4baaad00d3 · tsoc / openmm

23 Nov, 2020 1 commit
- Update installation instructions for the new conda-forge packages (#2918) · 89eec67c
  Jaime Rodríguez-Guerra authored Nov 23, 2020
```
* Start branch

* Update installation instructions for conda-forge

* Update instructions for openmm-setup and openmmforcefields
```
  89eec67c
16 Nov, 2020 1 commit
- Fixed check for subsystem thermostats (#2924) · 2e2eb7af
  peastman authored Nov 16, 2020
  
  2e2eb7af
02 Nov, 2020 1 commit

bdenhollander authored Nov 02, 2020

4*(1<<30) evaluates to 0 so the check returns true on 2GB cards. Test runs fine on 2GB cards but requires over 4GB of system memory.

83dcb4e2

23 Oct, 2020 1 commit
- Added HMR to make ApoA1 benchmark more stable (#2897) · 2c36e9b3
  peastman authored Oct 23, 2020
```
* Added HMR to make ApoA1 benchmark more stable

* Removed debugging code
```
  2c36e9b3
19 Oct, 2020 1 commit
- Fix errors on Python 3.9 (#2888) · 418855e6
  peastman authored Oct 19, 2020
```
* Fix errors on Python 3.9

* Revert changes to travis builds
```
  418855e6
08 Oct, 2020 1 commit
- Reduced cutoff for short list sorting kernel (#2878) · fce26088
  peastman authored Oct 08, 2020
  
  fce26088
25 Sep, 2020 1 commit
- Re-enabled single pair list (#2863) · 94d7225b
  peastman authored Sep 25, 2020
  
  94d7225b
24 Sep, 2020 2 commits
- Minor optimizations to CUDA kernels (#2861) · 938afab0
  peastman authored Sep 24, 2020
  
  938afab0
- Fixed warnings about string comparisons (#2859) · 6ca68730
  peastman authored Sep 24, 2020
  
  6ca68730
23 Sep, 2020 2 commits
- Fixed incorrect step calculation in metadynamics (#2855) · 96ef252c
  peastman authored Sep 23, 2020
  
  96ef252c
- Improved documentation for LangevinMiddleIntegrator (#2849) · f17550bb
  peastman authored Sep 23, 2020
```
* Improved documentation for LangevinMiddleIntegrator

* Fixed a unicode character that caused problems on Windows
```
  f17550bb
16 Sep, 2020 2 commits
- Fixed error in parsing PSF files (#2844) · 54cc89e5
  peastman authored Sep 16, 2020
  
  54cc89e5
- Fixed illegal read in kernel (#2843) · 050a1aa1
  peastman authored Sep 16, 2020
  
  050a1aa1
10 Sep, 2020 1 commit
- Fixed illegal memory access in nonbonded kernel (#2837) · 817fd3bc
  peastman authored Sep 09, 2020
  
  817fd3bc
04 Sep, 2020 1 commit
- Added code of conduct (#2833) · c4b9505a
  peastman authored Sep 04, 2020
  
  c4b9505a
03 Sep, 2020 2 commits
- CCMA with a small number of constraints uses a single kernel (#2818) · b3d98469
  peastman authored Sep 03, 2020
```
* CCMA with a small number of constraints uses a single kernel

* Fixed compilation errors in kernel

* Fixed compilation errors in kernel

* Further optimizations to CCMA with few constraints
```
  b3d98469
- Fixed range overflow on older AMD GPUs (#2829) · 6d20ff07
  peastman authored Sep 03, 2020
  
  6d20ff07
02 Sep, 2020 1 commit
- Fixed incorrect error handling on Windows (#2827) · c879fdbe
  peastman authored Sep 02, 2020
  
  c879fdbe
29 Aug, 2020 1 commit
- Add brief reference and examples to openmmforcefields to user guide (#2820) · 185dca21
  John Chodera authored Aug 29, 2020
  
  185dca21
28 Aug, 2020 1 commit
- Fixed uninitialized memory (#2819) · cea03eea
  peastman authored Aug 27, 2020
  
  cea03eea
20 Aug, 2020 1 commit

Fixed range overflow with very large numbers of atoms (#2806) · cdc0789a

peastman authored Aug 20, 2020

* Fixed range overflow with very large numbers of atoms

* More fixes to overflow with large numbers of atoms

* Fix test failures

cdc0789a

18 Aug, 2020 1 commit

Updated to latest values for physical constants (#2802) · b4543a46

peastman authored Aug 18, 2020

* Updated to latest values for physical constants

* Updated documentation on physical constants

* Updated Python unit definitions

* Fixed constants in test case

* Added a comment

b4543a46

12 Aug, 2020 1 commit
- Attempt at fixing Azure builds (#2804) · 8bc2ed94
  peastman authored Aug 11, 2020
```
* Attempt at fixing Azure builds

* Fixed an incorrect path
```
  8bc2ed94
09 Aug, 2020 1 commit
- Merge pull request #2800 from Dann239/tabulated · 3de880c4
  peastman authored Aug 09, 2020
```
Fixed typo in forcefield.py: 2DFunction -> 3DFunction
```
  3de880c4
08 Aug, 2020 1 commit
- Fixed typo in forcefield.py: 2DFunction -> 3DFunction · 240a1fa7
  Dann239 authored Aug 09, 2020
  
  240a1fa7
30 Jul, 2020 1 commit
- Merge pull request #2790 from peastman/integratorparams · cc3c4b54
  peastman authored Jul 30, 2020
```
States can save integrator parameters
```
  cc3c4b54
29 Jul, 2020 1 commit
- Bug fixes · 16b6e4aa
  peastman authored Jul 29, 2020
  
  16b6e4aa
28 Jul, 2020 2 commits
- States can save integrator parameters · 46098e35
  peastman authored Jul 28, 2020
  
  46098e35
- States can save integrator parameters · 694c3930
  peastman authored Jul 28, 2020
  
  694c3930
24 Jul, 2020 2 commits
- Merge pull request #2786 from swails/feature/jenkins-new-agents · 03861778
  peastman authored Jul 24, 2020
```
Add arguments needed by the new CUDA agents
```
  03861778
- Add arguments needed by the new CUDA agents · 326402ef
  Jason Swails authored Jul 23, 2020
  
  326402ef
22 Jul, 2020 1 commit
- Merge pull request #2765 from peastman/amoeba · 015bef31
  peastman authored Jul 22, 2020
```
Added new features to AmoebaVdwForce
```
  015bef31
20 Jul, 2020 2 commits
- Fixed compilation error in kernel · 3c2e2613
  Peter Eastman authored Jul 20, 2020
  
  3c2e2613
- Workaround for gcc bug · d54938ac
  Peter Eastman authored Jul 20, 2020
  
  d54938ac
16 Jul, 2020 3 commits
- Merge pull request #2781 from peastman/ppc · f63f9693
  peastman authored Jul 16, 2020
```
Workaround for bug in GCC 8 on PPC
```
  f63f9693
- Fixed errors · c2a049b0
  Peter Eastman authored Jul 16, 2020
  
  c2a049b0
- Workaround for bug in GCC 8 on PPC · 2a97d8c9
  peastman authored Jul 16, 2020
  
  2a97d8c9
15 Jul, 2020 1 commit
- Merge pull request #2778 from peastman/unsupported · fd667c74
  peastman authored Jul 15, 2020
```
Added check for unsupported OpenCL implementation
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  fd667c74
13 Jul, 2020 2 commits
- Additional check for unsupported platforms · 639b0716
  peastman authored Jul 13, 2020
  
  639b0716
- Added check for unsupported OpenCL implementation · fb68776e
  peastman authored Jul 13, 2020
  
  fb68776e