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RaphaelRobidasRaphaelRobidas
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Fixed Stripe webhook
1 parent 857b8fe commit f6fe145

179 files changed

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‎cloud_requirements.txt‎

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@@ -22,13 +22,14 @@ numpy
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periodictable
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psutil==5.7.2
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psycopg2-binary
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PySCF
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pysisyphus
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python-magic
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rdkit
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requests
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scipy
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scikit-learn
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spyrmsd
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stripe
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stripe<12
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wheel
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xkcdpass

‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_multiple_pop.input‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP pop(nbo, hirshfeld)
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_multiple_pop/calc.com‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP pop(nbo, hirshfeld)
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_multiple_pop2.input‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP pop(esp)
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_multiple_pop2/calc.com‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP pop(esp)
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0 1
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_not_pop.input‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP
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0 1
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_not_pop/calc.com‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP
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0 1
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_pop.input‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP pop(nbo)
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_pop/calc.com‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP pop(nbo)
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0 1
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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‎frontend/tests/cache/frontend.test_calculations.GaussianCalculationTests.test_DFT_pop_HLY.input‎

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%chk=calc.chk
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%nproc=4
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%mem=2000MB
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#p sp M062X/Def2SVP pop(hly)
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0 1
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C 4.29180000 3.65880000 0.00000000
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H 4.64850000 2.65000000 0.00000000
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H 4.64850000 4.16320000 0.87070000
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H 4.64850000 4.16320000 -0.87970000
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H 3.22180000 3.65880000 0.00000000
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