--- psi4/run_psi4.py.orig 2022-12-06 22:09:19 UTC +++ psi4/run_psi4.py @@ -37,6 +37,8 @@ import sys import warnings from pathlib import Path +os.environ["PSIDATADIR"] = "%%DATADIR%%" + # yapf: disable parser = argparse.ArgumentParser(description="Psi4: Open-Source Quantum Chemistry", formatter_class=argparse.RawTextHelpFormatter) parser.add_argument("-i", "--input", default="input.dat", @@ -126,7 +128,7 @@ if args["inplace"]: lib_dir = os.path.dirname(os.path.dirname(os.path.abspath(__file__))) if ("PSIDATADIR" not in os.environ.keys()) and (not args["psidatadir"]): - data_dir = os.path.sep.join([os.path.abspath(os.path.dirname(__file__)), "share", "psi4"]) + data_dir = "%%DATADIR%%" os.environ["PSIDATADIR"] = data_dir elif "CMAKE_INSTALL_LIBDIR" in lib_dir: