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pip install fails: C shared or static library 'mkl_gf_lp64' not found
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#128 In grimme-lab/xtb-python;The computational results is not aligned with xtb
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#121 In grimme-lab/xtb-python;[BUG] - Default settings cause a 10x performance decrease relative to
OMP_NUM_THREADS=1unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#115 In grimme-lab/xtb-python;xtb does not close file descriptors used in .set_output(filename)
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#113 In grimme-lab/xtb-python;typing_extentionsmissing from dependencies.bugSomething isn't workingSomething isn't workingStatus: Open.#111 In grimme-lab/xtb-python;Highly Variable and Degraded Performance from PyPi installation
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#110 In grimme-lab/xtb-python;calculation that worked on 20.1 is failing on later versions
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#105 In grimme-lab/xtb-python;Silence console output
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#104 In grimme-lab/xtb-python;- Status: Open.#102 In grimme-lab/xtb-python;
Discrepancy between vibrational frequencies computed using
xtbandxtb-python(but not withtblite)unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#99 In grimme-lab/xtb-python;- Status: Open.#98 In grimme-lab/xtb-python;
Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges
unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developersStatus: Open.#97 In grimme-lab/xtb-python;