diff --git a/docs/source/citing.rst b/docs/source/citing.rst index caf04562..85c266fd 100644 --- a/docs/source/citing.rst +++ b/docs/source/citing.rst @@ -2,18 +2,27 @@ Citing **yadg** --------------- **yadg** is currently being developed at the `ConCat Lab `_ at Technische Universität Berlin, Berlin, Germany. It has been previously developed at `Materials for Energy Conversion lab `_ at Empa, Dübendorf, Switzerland. If you find **yadg** useful, please cite our recent paper [Kraus2022b]_, or our previous work where **yadg** was first introduced [Kraus2022a]_. -Other works where **yadg** has been used include [Bernasconi2023a]_, [Kraus2024a]_ and [Senocrate2024a]_. If you found **yadg** useful, and would like your publication listed, let us know! - We extend no warranty, neither express nor implied. +.. [Kraus2022b] + Kraus, P.; Vetsch, N.; Battaglia, C. *yadg: yet another datagram*, Journal of Open Source Software **2022**, *7*, 4166, DOI: https://doi.org/10.21105/joss.04166 + +.. [Kraus2022a] + Kraus, P.; Wolf, E.H.; Prinz, C.; Bellini, G.; Trunschke, A.; Schlögl, R. *Towards automation of operando experiments: a case study in contactless conductivity measurements*, Digital Discovery **2022**, *1*, 241, DOI: https://doi.org/10.1039/D1DD00029B + + Papers related to yadg `````````````````````` -.. [Senocrate2024a] Senocrate, A.; Bernasconi, F.; Kraus, P.; Plainpan, N.; Trafkowski, J.; Tolle, F.; Weber, T.; Sauter, U.; Battaglia, C.; *Parallel experiments in electrochemical CO2 reduction enabled by standardized analytics*, Nature Catalysis **2024**, *7*, 742, DOI: https://doi.org/10.1038/s41929-024-01172-x +If you found **yadg** useful, and would like your publication listed, let us know! -.. [Kraus2024a] Kraus, P.; Bainglass, E.; Ramirez, F. F.; Svaluto-Ferro, E.; Ercole, L.; Kunz, B.; Huber, S. P.; Plainpan, N.; Marzari, N.; Battaglia, C.; Pizzi, G. *A bridge between trust and control: computational workflows meet automated battery cycling*, Journal of Materials Chemistry A **2024**, *12*, 10773, DOI: https://doi.org/10.1039/D3TA06889G +.. [#] + Stüble, P.; Müller, C.; Bohn, N.; Müller, M.; Hofmann, A.; Akçay, T.; Klemens, J.; Koeppe, A.; Kolli, S.; Rajagopal, D.; Geßwein, H.; Schabel, W.; Scharfer, P.; Selzer, M.; Binder, J. R.; Smith, A.; *From Powder to Pouch Cell: Setting up a Sodium-Ion Battery Reference System Based on Na3V2(PO4)3/C and Hard Carbon*, Batteries & Supercaps **2024**, e202400406, DOI: https://doi.org/10.1002/batt.202400406 -.. [Bernasconi2023a] Bernasconi, F.; Senocrate, A.; Kraus, P.; Battaglia, C.; *Enhancing C≥2 product selectivity in electrochemical CO2 reduction by controlling the microstructure of gas diffusion electrodes*, EES Catalysis **2023**, *1*, 1009, DOI: https://doi.org/10.1039/D3EY00140G +.. [#] + Senocrate, A.; Bernasconi, F.; Kraus, P.; Plainpan, N.; Trafkowski, J.; Tolle, F.; Weber, T.; Sauter, U.; Battaglia, C.; *Parallel experiments in electrochemical CO2 reduction enabled by standardized analytics*, Nature Catalysis **2024**, *7*, 742, DOI: https://doi.org/10.1038/s41929-024-01172-x -.. [Kraus2022b] Kraus, P.; Vetsch, N.; Battaglia, C. *yadg: yet another datagram*, Journal of Open Source Software **2022**, *7*, 4166, DOI: https://doi.org/10.21105/joss.04166 +.. [#] + Kraus, P.; Bainglass, E.; Ramirez, F. F.; Svaluto-Ferro, E.; Ercole, L.; Kunz, B.; Huber, S. P.; Plainpan, N.; Marzari, N.; Battaglia, C.; Pizzi, G. *A bridge between trust and control: computational workflows meet automated battery cycling*, Journal of Materials Chemistry A **2024**, *12*, 10773, DOI: https://doi.org/10.1039/D3TA06889G -.. [Kraus2022a] Kraus, P.; Wolf, E.H.; Prinz, C.; Bellini, G.; Trunschke, A.; Schlögl, R. *Towards automation of operando experiments: a case study in contactless conductivity measurements*, Digital Discovery **2022**, *1*, 241, DOI: https://doi.org/10.1039/D1DD00029B +.. [#] + Bernasconi, F.; Senocrate, A.; Kraus, P.; Battaglia, C.; *Enhancing C≥2 product selectivity in electrochemical CO2 reduction by controlling the microstructure of gas diffusion electrodes*, EES Catalysis **2023**, *1*, 1009, DOI: https://doi.org/10.1039/D3EY00140G diff --git a/docs/source/conf.py b/docs/source/conf.py index e63b83ce..a6578e8a 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -88,3 +88,5 @@ "datatree": ("https://xarray-datatree.readthedocs.io/en/latest/", None), "babel": ("https://babel.pocoo.org/en/latest/", None), } + +suppress_warnings = ["ref.footnote"] diff --git a/src/yadg/extractors/eclab/common/techniques.py b/src/yadg/extractors/eclab/common/techniques.py index 89c81c7c..2c78d3ea 100644 --- a/src/yadg/extractors/eclab/common/techniques.py +++ b/src/yadg/extractors/eclab/common/techniques.py @@ -1030,6 +1030,7 @@ 0x32: ("ZIR", _zir_params_dtypes), 0x33: ("CVA", _cva_params_dtypes), 0x6C: ("LSV", _lsv_params_dtype), + 0x77: ("GCPL", _gcpl_params_dtypes), 0x7F: ("MB", _mb_params_dtypes), } diff --git a/src/yadg/extractors/eclab/mpr.py b/src/yadg/extractors/eclab/mpr.py index 505a14fe..ef17fc7b 100644 --- a/src/yadg/extractors/eclab/mpr.py +++ b/src/yadg/extractors/eclab/mpr.py @@ -410,6 +410,7 @@ def process_data( values = np.frombuffer(data, offset=offset, dtype=data_dtype, count=n_datapoints) values = [dict(zip(value.dtype.names, value.item())) for value in values] warn_I_range = False + warn_Ns = False for vi, vals in enumerate(values): # Lets split this into two loops: get the indices first, then the data for (name, value), unit in list(zip(vals.items(), unitlist)): @@ -431,6 +432,10 @@ def process_data( vals[name] = (flag_bits & bitmask) >> shift Ns = vals.get("Ns", 0) + # Manually merged/appended mpr files have a mysteriously larger Ns + if Ns >= len(Eranges): + warn_Ns = True + Ns = len(Eranges) - 1 Erange = Eranges[Ns] Irstr = Iranges[Ns] if "I Range" in vals: @@ -444,13 +449,15 @@ def process_data( if "control_V_I" in vals: icv = controls[Ns] - name = f"control_{icv}" + name = "control_I" if icv in {"I", "C"} else "control_V" # f"control_{icv}" vals[name] = vals.pop("control_V_I") units[name] = "mA" if icv in {"I", "C"} else "V" devs = get_devs(vals=vals, units=units, Erange=Erange, Irange=Irange) dgutils.append_dicts(vals, devs, allvals, allmeta, li=vi) if warn_I_range: logger.warning("I Range could not be understood, defaulting to 1 A.") + if warn_Ns: + logger.warning("Ns found in data exceeds Ns in header, using last defined Ns.") ds = dgutils.dicts_to_dataset(allvals, allmeta, units, fulldate=False) return ds diff --git a/src/yadg/extractors/eclab/mpt.py b/src/yadg/extractors/eclab/mpt.py index 238d46b4..d8dbe7d9 100644 --- a/src/yadg/extractors/eclab/mpt.py +++ b/src/yadg/extractors/eclab/mpt.py @@ -210,7 +210,7 @@ def process_data( units = dict() columns = list() for n in names: - c, u = column_units[n] + c, u = column_units[n.strip()] if c in columns: logger.warning("Duplicate column '%s' with unit '%s'.", c, u) c = f"duplicate {c}" diff --git a/tests/test_x_eclab.py b/tests/test_x_eclab.py index ed1f0c4d..20cf11fc 100644 --- a/tests/test_x_eclab.py +++ b/tests/test_x_eclab.py @@ -100,3 +100,30 @@ def test_eclab_consistency_partial(afile, bfile, locale, _datadir): except AssertionError as e: e.args = (e.args[0] + f"Error happened on key: {key!r}\n",) raise e + + +@pytest.mark.parametrize( + "afile, bfile, locale", + [ + ("gcpl.pr_182.1.mpr", "gcpl.pr_182.1.mpt", "en_US"), + ("gcpl.pr_182.2.mpr", "gcpl.pr_182.2.mpt", "en_US"), + ], +) +def test_eclab_consistency_partial_2(afile, bfile, locale, _datadir): + os.chdir(_datadir) + aret = extract_mpr(fn=afile, timezone="Europe/Berlin") + bret = extract_mpt( + fn=bfile, timezone="Europe/Berlin", encoding="windows-1252", locale=locale + ) + print(f"{aret.data_vars=}") + print(f"{bret.data_vars=}") + for key in aret.variables: + if key.endswith("std_err"): + continue + elif key in {"control_I"}: + continue + try: + xr.testing.assert_allclose(aret[key], bret[key]) + except AssertionError as e: + e.args = (e.args[0] + f"Error happened on key: {key!r}\n",) + raise e diff --git a/tests/test_x_eclab_mpr/gcpl.pr_182.1.mpr b/tests/test_x_eclab_mpr/gcpl.pr_182.1.mpr new file mode 100644 index 00000000..78fd5346 Binary files /dev/null and b/tests/test_x_eclab_mpr/gcpl.pr_182.1.mpr differ diff --git a/tests/test_x_eclab_mpr/gcpl.pr_182.2.mpr b/tests/test_x_eclab_mpr/gcpl.pr_182.2.mpr new file mode 100644 index 00000000..8092c57d Binary files /dev/null and b/tests/test_x_eclab_mpr/gcpl.pr_182.2.mpr differ diff --git a/tests/test_x_eclab_mpt/gcpl.pr_182.1.mpt b/tests/test_x_eclab_mpt/gcpl.pr_182.1.mpt new file mode 100644 index 00000000..e351c18d --- /dev/null +++ b/tests/test_x_eclab_mpt/gcpl.pr_182.1.mpt @@ -0,0 +1,2536 @@ +EC-Lab ASCII FILE +Nb header lines : 3 +mode ox/red error control changes Ns changes counter inc. Ns time/s dq/mA.h control/V/mA Ewe/V I Range Ece/V P/W Q charge/discharge/mA.h half cycle (Q-Qo)/mA.h Energy charge/W.h Energy discharge/W.h Capacitance charge/µF Capacitance discharge/µF /mA x Q discharge/mA.h Q charge/mA.h Capacity/mA.h Efficiency/% control/V control/mA cycle number Ewe-Ece/V +3 0 0 1 0 0 0 0.000000000000000E+000 0.000000000000000E+000 0.0000000E+000 2.3403094E+000 14 4.8592738E-003 0.0000000E+000 0.000000000000000E+000 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 8.999999761581421E-001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.0000000E+000 0.0000000E+000 0.0000000E+000 0.000000000000000E+000 2.3354502E+000 +3 0 0 1 0 0 0 8.365199788677273E+000 0.000000000000000E+000 0.0000000E+000 2.3453271E+000 14 4.9165022E-003 0.0000000E+000 0.000000000000000E+000 0 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 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