Orca to trexio #32

	name: TOOLS CI

	on:
	push:
	branches: [ master ]
	pull_request:
	branches: [ master ]


	jobs:

	test_tools:

	runs-on: ubuntu-latest
	name: x86 Ubuntu latest

	steps:
	- uses: actions/checkout@v2

	- name: create a virtual environment
	run: \|
	python3 -m venv trexio_tools
	source trexio_tools/bin/activate

	- name: install dependencies
	run: pip install -r requirements.txt

	- name: install trexio_tools
	run: pip install .

	- name: check installation
	run: trexio --help

	- name: run tests
	run: \|
	# benchmark the converters from external codes
	trexio convert-from -t gaussian -i data/chbrclf.log -b hdf5 trexio_gaussi.h5
	trexio convert-from -t gamess -i data/GAMESS_CAS.log -b hdf5 trexio_gamess.h5
	trexio convert-from -t pyscf -i data/water.chk -b hdf5 trexio_pyscf_w.h5
	trexio convert-from -t pyscf -i data/diamond_single_k.chk -b hdf5 trexio_pyscf_1k.h5
	trexio convert-from -t pyscf -i data/diamond_k_grid.chk -b hdf5 trexio_pyscf_Nk.h5
	# benchmark the MOs by computing numerically integrals on a grid and comparing with the ref values from the file
	trexio check-mos -n 50 trexio_gamess.h5 > mos-res
	grep "Norm of the error" < mos-res \| grep -Eo "([0-9]+\.[0-9]*\|\.?[0-9]+)([eE][+-][0-9]+)?" > error-res
	python -c 'with open("error-res") as f: error = f.readline().strip(); assert float(error) < 1.0'
	# benchmark helper converters
	trexio convert-to -t molden -o trexio_molden.h5 trexio_gamess.h5

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