Commits · v2020.5 · pnorbert / GROMACS

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Jan 06, 2021
- GROMACS version 2020.5 · 368fd87d
  Christian Blau authored Jan 06, 2021 and Paul Bauer committed Jan 06, 2021
  View commits for tag v2020.5 v2020.5
  368fd87d
Jan 05, 2021
- Update src/regressiontests URLs to https · 4b466c6b
  Szilárd Páll authored Jan 05, 2021 and Mark Abraham committed Jan 05, 2021
  4b466c6b
- Fix broken random seed generation. · 818c05a2
  Kevin Boyd authored Dec 30, 2020 and Pascal Merz committed Jan 05, 2021
  818c05a2
- Fix copyright year · bcb04747
  Christian Blau authored Jan 05, 2021
  bcb04747
Jan 01, 2021
- Expanded ensemble changes. · b9d5324e
  Michael Shirts authored Jan 01, 2021 and Christian Blau committed Jan 01, 2021
  b9d5324e
Dec 14, 2020
- Fix pull group index handling · 2e34693f
  Paul Bauer authored Dec 14, 2020 and Mark Abraham committed Dec 14, 2020
  2e34693f
- Fix incorrect AWH free-energy output with multiple walkers · 0de531a0
  Magnus Lundborg authored Dec 14, 2020 and Mark Abraham committed Dec 14, 2020
  0de531a0
Dec 09, 2020
- Fix indexing bug in electric field module · e5580707
  Paul Bauer authored Dec 09, 2020
  e5580707
Dec 07, 2020
- Fix Nose-Hoover conserved energy · 72f41061
  Pascal Merz authored Dec 07, 2020 and Mark Abraham committed Dec 07, 2020
  72f41061
Dec 02, 2020
- Fix kinetic energy and temperatures reporting · 8e27c9b9
  Pascal Merz authored Dec 02, 2020
  8e27c9b9
Nov 26, 2020
- Fix pull fatal error message · a6dc459b
  Berk Hess authored Nov 26, 2020
  a6dc459b
Nov 24, 2020
- Fix gmx h2order -d option · e2ebcdb7
  Paul Bauer authored Nov 24, 2020 and Mark Abraham committed Nov 24, 2020
  e2ebcdb7
Nov 23, 2020
- Fixes for Intel and container build fixes · 88cf35cd
  Paul Bauer authored Nov 23, 2020 and Artem Zhmurov committed Nov 23, 2020
  88cf35cd
Nov 11, 2020
- Fix gmx do_dssp CHARMM support · b2e65bc8
  Paul Bauer authored Nov 11, 2020
  b2e65bc8
- Fix segmentation fault in gmx pairdist · e40e081e
  Paul Bauer authored Nov 11, 2020
  e40e081e
Nov 10, 2020
- Fix dHdl and foreign energy clearing at checkpointing · dd801b38
  Berk Hess authored Nov 09, 2020 and Paul Bauer committed Nov 10, 2020
  dd801b38
- Fix MTTK constant energy bugs · 0c4acdcd
  Pascal Merz authored Nov 09, 2020
  0c4acdcd
Nov 02, 2020
- Rework handling of PATH-like variables in GMXRC.bash/zsh · 7f00d40f
  Andrey Alekseenko authored Oct 29, 2020
  7f00d40f
Oct 22, 2020
- Use and properly initialize PRNG when hardware random number generation is not working · 371d11b5
  Artem Zhmurov authored Oct 22, 2020 and Andrey Alekseenko committed Oct 22, 2020
  371d11b5
- Change outdated remdine references to gitlab · cff1299f
  Christian Blau authored Oct 22, 2020 and Mark Abraham committed Oct 22, 2020
  cff1299f
Oct 21, 2020
- Fix pull code bug with DD and atom sets · bd80f27d
  Berk Hess authored Oct 21, 2020
  bd80f27d
- Ensure that gmx covar does not access indices out of bounds · 87571149
  Christian Blau authored Oct 21, 2020 and Paul Bauer committed Oct 21, 2020
  87571149
- Clarify that mdtutorials are not provided by the gromacs team · f3df75d6
  Christian Blau authored Oct 21, 2020 and Paul Bauer committed Oct 21, 2020
  f3df75d6
Oct 13, 2020
- Fix missing copyright and release notes · 8268b165
  Paul Bauer authored Oct 13, 2020
  8268b165
- Add missing header in shake to fix mac clang compilation · bea480df
  Christian Blau authored Oct 13, 2020
  bea480df
Oct 07, 2020
- Fix excessive hackblock warning output · 8ad71bb4
  Paul Bauer authored Oct 07, 2020 and Christian Blau committed Oct 07, 2020
  8ad71bb4
Oct 06, 2020
- Prepare for GROMACS 2020.5 · e3caeee0
  Paul Bauer authored Oct 02, 2020
  e3caeee0
- GROMACS version 2020.4 · 4266b0bb
  Paul Bauer authored Oct 06, 2020 and Joe Jordan committed Oct 06, 2020
  View commits for tag v2020.4 v2020.4
  4266b0bb
Oct 05, 2020
- Fix debug message location · 44707dec
  Paul Bauer authored Oct 05, 2020 and Artem Zhmurov committed Oct 05, 2020
  44707dec
Oct 02, 2020
- Work-around for RDRAND returning -1 on Ryzen · 39543d3f
  Paul Bauer authored Oct 02, 2020
  39543d3f
- Fix FEP lambda interpolation for reruns · 2a017ab0
  Christian Blau authored Oct 02, 2020
  2a017ab0
Oct 01, 2020
- Fix post merge acceptance pipeline for release-2020 · 5bb43a07
  Paul Bauer authored Oct 01, 2020
  5bb43a07
- Fix the FEP lambda interpolation · 4555ffbe
  Christian Blau authored Oct 01, 2020 and Joe Jordan committed Oct 01, 2020
  4555ffbe
Sep 30, 2020
- Update CI on 2020 branch · 4b3f1386
  Paul Bauer authored Sep 30, 2020 and Joe Jordan committed Sep 30, 2020
  4b3f1386
- Fix bug resetting mdatoms masses to lambda=0 state · d1af2cb2
  Pascal Merz authored Sep 30, 2020 and Paul Bauer committed Sep 30, 2020
  d1af2cb2
Sep 29, 2020
- Don't use fah_fsync · 263a6dcf
  Artem Zhmurov authored Sep 29, 2020 and Paul Bauer committed Sep 29, 2020
  263a6dcf
Sep 28, 2020
- Change download for regressiontest away from gerrit · 08265f63
  Paul Bauer authored Sep 28, 2020
  08265f63
- Fix check for BitScanReverse64 · 6e131a74
  Mark Abraham authored Sep 28, 2020
  
  6e131a74
- Fix dispersion correction table generation · a41b39b5
  Berk Hess authored Sep 28, 2020 and Mark Abraham committed Sep 28, 2020
  a41b39b5
Sep 25, 2020
- Fix grompp group handling with frozen system · 58a8ae3d
  Berk Hess authored Sep 25, 2020
  58a8ae3d