PHOTOX/ABIN

Issues

• Rename r.abin* scripts

  #146 opened 3 months ago by danielhollas
  0

• Minor bug in r.abin

  #196 opened 3 months ago by JanPolena
  2

• Investigate using Fortitude: Fortran linter

  #189 opened 4 months ago by danielhollas
  1

• Problem with "ignore_state" not working with Baeck-An couplings

  #198 opened 4 months ago by jack-t-taylor
  1

• Conversion units in NaI potential

  #193 opened 4 months ago by JanosJiri
  0

• Managing git hooks

  #192 opened 4 months ago by danielhollas
  0

• Run ABIN through Valgrind

  #112 opened 3 years ago by danielhollas
  1

• Investigate restart with NHC thermostat

  #113 opened 3 years ago by danielhollas
  0

• Make sure we remove rotations at the beginning of SH trajectories

  #154 opened 2 years ago by danielhollas
  0

• Investigate numerical test failures on Hamilton 8

  #143 opened 3 years ago by danielhollas
  1

• Use actions for setting up gnu and intel fortran compilers

  #176 opened 4 months ago by danielhollas
  1

• Turning off decoherence correction

  #188 opened 4 months ago by JanosJiri
  0

• Document how to run and create new tests

  #175 opened a year ago by danielhollas
  0

• Switch to POSIX sleep when waiting for MPI communication from TeraChem

  #163 opened 2 years ago by danielhollas
  0

• Landau-Zener hopping scheme for multiple states

  #158 opened 2 years ago by JanosJiri
  2

• Guard against division by zero `try_hop_rescale_nacme`

  #135 opened 2 years ago by danielhollas
  0

• Implement TeraChem TCPB interface

  #144 opened 2 years ago by danielhollas
  0

• Codecov uploads failing for gcc9 and gcc10

  #151 opened 2 years ago by danielhollas
  0

• TC with LZ broken

  #142 opened 2 years ago by suchanj
  2

• Include module dependencies in Makefile

  #149 opened 2 years ago by danielhollas
  0

• Compilation problem with 'mod_const.mod'

  #148 opened 2 years ago by mariavd
  3

• Do not run GHA for PRs with no code change

  #140 opened 2 years ago by danielhollas
  1

• Decrease timeout in GHA

  #141 opened 2 years ago by danielhollas
  1

• interface to `xtb`

  #137 opened 3 years ago by danielhollas
  0

• Other schemes for FSSH hopping probability

  #128 opened 3 years ago by danielhollas
  0

• Better initialization of momenta in GLE-MD

  #25 opened 5 years ago by danielhollas
  0

• Validate global NHC thermostat, make it default for classical MD?

  #130 opened 3 years ago by danielhollas
  0

• Investigate optimal value of tau0 for NHC thermostat

  #129 opened 3 years ago by danielhollas
  0

• Automatically upload artifacts for failing tests in GHA

  #85 opened 3 years ago by danielhollas
  1

• Convert all calls to abinerror() to fatal_error()

  #82 opened 3 years ago by danielhollas
  1

• Use `open(newunit=unit..` instead of random integers

  #57 opened 3 years ago by danielhollas
  1

• Convert system calls to `execute_command_line`

  #116 opened 3 years ago by danielhollas
  0

• Invalid intent for input parameters in `lz_restin`

  #74 opened 3 years ago by danielhollas
  1

• Include IntelONE API compiler in Github Actions

  #73 opened 3 years ago by danielhollas
  0

• Stabilize tests

  #27 opened 3 years ago by danielhollas
  0

• Add missing tests

  #86 opened 3 years ago by danielhollas
  1

• Migrate from Codecov BASH uploader

  #114 opened 3 years ago by danielhollas
  0

• Wrong energy from water potentials for PIMD

  #66 opened 3 years ago by danielhollas
  0

• Custom types for holding simulation state

  #107 opened 3 years ago by danielhollas
  0

• Plumed 2.8.0 fails metadynamics unit test

  #83 opened 3 years ago by danielhollas
  1

• Enable canonical sampling with GLE thermostat

  #89 opened 3 years ago by danielhollas
  0

• Terachem-MPI for Surface Hopping interface broken

  #79 opened 3 years ago by danielhollas
  0

• Use `--implicit-none` compiler option

  #76 opened 3 years ago by danielhollas
  0

• Compilation with optimalization points to use of uninitialized variables

  #63 opened 3 years ago by danielhollas
  0

• Use 'use mpi' instead of 'include mpif.h'

  #33 opened 4 years ago by danielhollas
  1

• Add PLUMED to CI build

  #31 opened 4 years ago by danielhollas
  2

• Division by zero in Landau-Zener subroutine

  #48 opened 4 years ago by danielhollas
  0

• Create basic unit tests

  #32 opened 4 years ago by danielhollas
  0

• Generate test coverage

  #34 opened 4 years ago by danielhollas
  0

• CI via Github Actions

  #26 opened 4 years ago by danielhollas
  1