Switch to more modern project structure with GitHub Actions

[tovrstra]

Switch to more modern project structure with GitHub Actions

[tovrstra]

@PaulWAyers @FarnazH @evohringer I know some of you have worked out a proper code of conduct before. It would be good to include it while I'm refreshing the repo. My 7-character code of conduct "be nice" probably falls short of expectations, so I'm happy to include something more substantial and welcoming.

[PaulWAyers]

We store the code-of-conduct, contributing guidelines, and other "universal to QC-Devs repositories" information in this repository:
https://github.com/theochem/guidelines

In the TL;DR part of the code of conduct, we capture Toon's "be nice" 7-character summary but lengthened it to a tweet-sized bite.

Treat others with respect, kindness, and empathy; assume they're doing the same. Communicate clearly. Be helpful. Be open. Be nice. If someone says stop; stop.

[tovrstra]

@PaulWAyers @FarnazH @evohringer I'm sorry for the Git spam! I just release 1.0.0a3, which you should be able to install with pip install qc-iodata. I've yanked old iodata releases on PyPI, so pip install iodata will give an error message. (There is no way to control the details of the error message, but it is better than letting such a mistake happily install something very old.)

If you send me your PyPI usernames, I can make you co-owner of the qc-iodata package on PyPI, which is a nicer way to share permissions than the shared bot account.

[tovrstra]

Overview of the slowest tests, to be excluded from coverage analysis:

45.03s call     iodata/test/test_molden.py::test_load_dump_consistency[psi4_cuh_cc_pvqz_pure.molden-unnormalized]
23.37s call     iodata/test/test_molden.py::test_load_molden_high_am_orca[cuh]
23.23s call     iodata/test/test_molden.py::test_load_molden_high_am_psi4[cuh]
21.58s call     iodata/test/test_molden.py::test_load_molden_high_am_psi4[zn]
15.96s call     iodata/test/test_molden.py::test_load_molden_high_am_psi4[mn]
12.89s call     iodata/test/test_cp2klog.py::test_carbon_gs_ae_uncontracted
9.97s call     iodata/test/test_molden.py::test_load_molden_nh3_aug_cc_pvqz_cart_psi4
9.78s call     iodata/test/test_cp2klog.py::test_carbon_sc_ae_uncontracted
8.74s call     iodata/test/test_molden.py::test_load_molden_high_am_orca[zn]
6.23s call     iodata/test/test_fchk.py::test_dump_fchk_from_wfn_cah110
6.01s call     iodata/test/test_wfn.py::test_load_dump_consistency_cah110
5.60s call     iodata/test/test_fchk.py::test_dump_fchk_from_molden_nh3
5.26s call     iodata/test/test_fchk.py::test_dump_fchk_from_wfx_cah110
4.27s call     iodata/test/test_molekel.py::test_load_molden_dump_molekel_li2
3.97s call     iodata/test/test_molekel.py::test_load_dump_consistency_li2
3.68s call     iodata/test/test_molden.py::test_load_dump_consistency[li2.molden.input-ORCA]
3.61s call     iodata/test/test_fchk.py::test_dump_fchk_from_molekel_li2
3.55s call     iodata/test/test_molden.py::test_load_molden_li2_orca
2.69s call     iodata/test/test_wfn.py::test_load_one_cah110_hf_sto3g_g09
2.09s call     iodata/test/test_molekel.py::test_load_mkl_li2
1.75s call     iodata/test/test_fchk.py::test_dump_fchk_from_molden_ne
1.64s call     iodata/test/test_wfx.py::test_dump_one_from_molden_nh3
1.32s call     iodata/test/test_molden.py::test_load_molden_nh3_psi4
1.19s call     iodata/test/test_cp2klog.py::test_carbon_gs_pp_uncontracted
1.15s call     iodata/test/test_wfn.py::test_load_dump_consistency_he
1.05s call     iodata/test/test_wfx.py::test_dump_one_from_molden_neon
1.01s call     iodata/test/test_molden.py::test_load_molden_li2_orca_huge_threshold

[tovrstra]

I am going to close this issue because the only remaining item is now organized in a separate issue: theochem/.github#5