Commits · master · Simon Christ / GROMACS

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Jul 20, 2020
- Two sets of coefficients for Coulomb FEP PME on GPU · f7be07e3
  Magnus Lundborg authored Jul 20, 2020 and Mark Abraham committed Jul 20, 2020
  f7be07e3
Jul 18, 2020
- Follow up to "Separate StatePropagatorData element" (!363) · 15d6779a
  Pascal Merz authored Jul 18, 2020 and Mark Abraham committed Jul 18, 2020
  15d6779a
Jul 17, 2020
- Introduce modular simulator exceptions · 612dec38
  Pascal Merz authored Jul 16, 2020
  612dec38
Jul 15, 2020
- Begin moving installed interface to `api/` · 39591239
  M. Eric Irrgang authored Jul 15, 2020 and M. Eric Irrgang committed Jul 15, 2020
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- Separate Element from FreeEnergyPerturbationData · 9ed40554
  Pascal Merz authored Jun 11, 2020
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- Divide default communicator from DD communicators · e0f481ae
  Mark Abraham authored Jul 15, 2020 and Pascal Merz committed Jul 15, 2020
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- Fix the suspicious string literal error in GPU status description · bbe30950
  Artem Zhmurov authored Jul 15, 2020 and Roland Schulz committed Jul 15, 2020
  bbe30950
Jul 14, 2020
- Separate energy data and element · faf790d3
  Pascal Merz authored Jul 14, 2020 and Mark Abraham committed Jul 14, 2020
  faf790d3
Jul 11, 2020
- cmake: export cxx standard · 7bdf0bbe
  Christoph Junghans authored Jul 11, 2020 and Mark Abraham committed Jul 11, 2020
  
  7bdf0bbe
Jul 10, 2020
- Fix libgromacs CMake target install syntax. · 14ed2a49
  M. Eric Irrgang authored Jul 10, 2020
  14ed2a49
Jul 09, 2020
- Divide default communicator from DD communicators · 5734027b
  Pascal Merz authored Jul 09, 2020 and Christian Blau committed Jul 09, 2020
  5734027b
Jul 08, 2020
- Fix issues found with clang-tidy · 5fe72d9e
  Mark Abraham authored Jul 08, 2020 and Pascal Merz committed Jul 08, 2020
  
  5fe72d9e
- Use signed arithmetic in enumeration helper · 106b2d8d
  Kevin Boyd authored Jul 08, 2020 and Christian Blau committed Jul 08, 2020
  106b2d8d
- Enforce unsigned type in flags. · 9aa69be6
  Kevin Boyd authored Jul 08, 2020 and Christian Blau committed Jul 08, 2020
  9aa69be6
- Separate StatePropagatorData element · 99a5aa62
  Pascal Merz authored Jul 08, 2020 and M. Eric Irrgang committed Jul 08, 2020
  99a5aa62
Jul 07, 2020
- Move finalising routine into mtop · c22968c7
  Christian Blau authored Jul 07, 2020 and Artem Zhmurov committed Jul 07, 2020
  c22968c7
- Move densityfitting to its own directory · 21757e92
  Paul Bauer authored Jul 07, 2020 and Artem Zhmurov committed Jul 07, 2020
  21757e92
- Fix unsigned integer overflow bug in spline tables · 967097da
  Kevin Boyd authored Jul 07, 2020 and M. Eric Irrgang committed Jul 07, 2020
  967097da
- Add stricter ASAN checks · ae5ff52e
  Kevin Boyd authored Jul 05, 2020 and Artem Zhmurov committed Jul 07, 2020
  ae5ff52e
- Annotate modular simulator headers with exposure level · 0d153456
  Pascal Merz authored Jul 07, 2020 and M. Eric Irrgang committed Jul 07, 2020
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- Make cl_nbparam into a struct · 2c644d3b
  Artem Zhmurov authored Jul 07, 2020 and Christian Blau committed Jul 07, 2020
  2c644d3b
Jul 06, 2020
- Move foreign potential energy accumulation · af470350
  Berk Hess authored Jul 06, 2020 and Christian Blau committed Jul 06, 2020
  af470350
- Modernize STL usage · 2f876de2
  Roland Schulz authored Jul 06, 2020 and Christian Blau committed Jul 06, 2020
  
  2f876de2
- Avoid overflow in RNG · b3a7daa1
  Kevin Boyd authored Jul 05, 2020 and Christian Blau committed Jul 06, 2020
  b3a7daa1
Jul 05, 2020
- Fix cycle counters for "comm.coord" and "Wait + Comm. F" to support GPU halo exchange path · 63131440
  Gaurav Garg authored Jun 22, 2020
  63131440
Jul 03, 2020
- Use vector in atoms2md instead of pointer · 313e8580
  Joe Jordan authored Jul 03, 2020
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- Separate ModularSimulator and ModularSimulatorAlgorithm · 1b7049ad
  Pascal Merz authored Jul 03, 2020 and M. Eric Irrgang committed Jul 03, 2020
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Jul 02, 2020
- Coordinate transformation on single RVecs · 6cca533a
  Christian Blau authored Feb 17, 2020 and Joe Jordan committed Jul 02, 2020
  6cca533a
Jul 01, 2020
- Simplify Iterators · 0c80c406
  Roland Schulz authored Jul 01, 2020 and Paul Bauer committed Jul 01, 2020
  
  0c80c406
- Revert "Make everything run on Gitlab infrastructure." · 80b4531f
  Paul Bauer authored Jun 30, 2020 and Mark Abraham committed Jul 01, 2020
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- Updated the change management documentation · 37d1c3d3
  Christian Blau authored Jul 01, 2020
  37d1c3d3
- Clean up simulatorbuilder.h · 6fa25d8e
  M. Eric Irrgang authored Jul 01, 2020 and Joe Jordan committed Jul 01, 2020
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- Disable failing builds for master branch · f9b5d386
  Paul Bauer authored Jul 01, 2020
  f9b5d386
Jun 29, 2020
- Make everything run on Gitlab infrastructure. · af3b2782
  Paul Bauer authored Jun 29, 2020 and Artem Zhmurov committed Jun 29, 2020
  af3b2782
Jun 27, 2020
- Add missing ABI header. · 560b4d82
  M. Eric Irrgang authored Jun 26, 2020 and Mark Abraham committed Jun 27, 2020
  560b4d82
Jun 26, 2020
- Increase BD ulp tolerance to avoid spurious test failures · 124e0b21
  Joe Jordan authored Jun 26, 2020 and Mark Abraham committed Jun 26, 2020
  
  124e0b21
- Change ArrayRef to use a proper iterator · c95f8de2
  Roland Schulz authored Jun 26, 2020 and M. Eric Irrgang committed Jun 26, 2020
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- Minor cleanup in gmx bar · 8591c4b2
  Paul Bauer authored Jun 25, 2020 and M. Eric Irrgang committed Jun 26, 2020
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- Implement SimulatorBuilder.add() for BoxDeformationHandle. · 8675f1ac
  M. Eric Irrgang authored Apr 23, 2020 and Joe Jordan committed Jun 26, 2020
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- Use TopologyData. · f10bdf0c
  M. Eric Irrgang authored Apr 23, 2020 and Joe Jordan committed Jun 26, 2020
  f10bdf0c