diff --git a/src/alchemlyb/parsing/lammps.py b/src/alchemlyb/parsing/lammps.py index cce131be..4af59ee6 100644 --- a/src/alchemlyb/parsing/lammps.py +++ b/src/alchemlyb/parsing/lammps.py @@ -14,7 +14,7 @@ LAMMPS, `fix adapt/fep `_ changes :math:`\lambda` and `compute fep `_ changes :math:`\lambda'`. -.. versionadded:: 2.4.0 +.. versionadded:: 2.4.1 """ @@ -59,7 +59,8 @@ def beta_from_units(T, units): ValueError If unit string is not recognized. - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ if units == "real": # E in kcal/mol, T in K beta = 1 / (R_kJmol * kJ2kcal * T) @@ -105,7 +106,8 @@ def energy_from_units(units): ValueError If unit string is not recognized. - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ if units == "real": # E in kcal/mol, Vol in Å^3, pressure in atm beta = constants.atm * constants.angstrom**3 / 1e+3 * kJ2kcal * constants.N_A @@ -153,7 +155,8 @@ def _tuple_from_filename(filename, separator="_", indices=[2, 3], prec=4): tuple[float] Tuple of lambda values - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ name_array = ".".join(os.path.split(filename)[-1].split(".")[:-1]).split(separator) @@ -199,7 +202,8 @@ def _lambda_from_filename(filename, separator="_", index=-1, prec=4): float Lambda prime value - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ name_array = ".".join(os.path.split(filename)[-1].split(".")[:-1]).split(separator) try: @@ -233,7 +237,8 @@ def _get_bar_lambdas(fep_files, indices=[2, 3], prec=4, force=False): lambda_pairs : list List of tuples containing two floats, lambda and lambda'. - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ lambda_pairs = [ @@ -387,7 +392,8 @@ def extract_u_nk_from_u_n( - temperature in K - energy unit in kT - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ # Collect Files files = glob.glob(fep_files) @@ -572,7 +578,8 @@ def extract_u_nk( - temperature in K - energy unit in kT - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ # Collect Files @@ -832,7 +839,8 @@ def extract_dHdl_from_u_n( - temperature in K or dimensionless - energy unit in kT - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ # Collect Files @@ -941,7 +949,8 @@ def extract_dHdl( - temperature in K or dimensionless - energy unit in kT - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ # Collect Files @@ -1124,7 +1133,8 @@ def extract_H( - temperature in K or dimensionless - energy unit in kT - .. versionadded:: 2.4.0 + .. versionadded:: 2.4.1 + """ # Collect Files