From fc639493a06cd6377df12726d419f96441e090f6 Mon Sep 17 00:00:00 2001 From: Fabian Affolter Date: Fri, 1 Apr 2022 21:18:10 +0200 Subject: [PATCH 1/4] python3Packages.yabadaba: init at 0.1.2 --- .../python-modules/yabadaba/default.nix | 57 +++++++++++++++++++ pkgs/top-level/python-packages.nix | 2 + 2 files changed, 59 insertions(+) create mode 100644 pkgs/development/python-modules/yabadaba/default.nix diff --git a/pkgs/development/python-modules/yabadaba/default.nix b/pkgs/development/python-modules/yabadaba/default.nix new file mode 100644 index 00000000000..d476e10adc7 --- /dev/null +++ b/pkgs/development/python-modules/yabadaba/default.nix @@ -0,0 +1,57 @@ +{ lib +, buildPythonPackage +, cdcs +, datamodeldict +, fetchFromGitHub +, ipython +, lxml +, numpy +, pandas +, pymongo +, pytestCheckHook +, pythonOlder +}: + +buildPythonPackage rec { + pname = "yabadaba"; + version = "0.1.2"; + format = "setuptools"; + + disabled = pythonOlder "3.7"; + + src = fetchFromGitHub { + owner = "usnistgov"; + repo = pname; + rev = "v${version}"; + hash = "sha256-Svw15epiSMEGMuFuMLqX2C9YFGtRtdg7DW2OVLPRmNI="; + }; + + propagatedBuildInputs = [ + cdcs + datamodeldict + ipython + lxml + numpy + pandas + pymongo + ]; + + checkInputs = [ + pytestCheckHook + ]; + + pythonImportsCheck = [ + "yabadaba" + ]; + + preCheck = '' + export HOME=$(mktemp -d); + ''; + + meta = with lib; { + description = "Abstraction layer allowing for common interactions with databases and records"; + homepage = "https://github.com/usnistgov/yabadaba"; + license = licenses.mit; + maintainers = with maintainers; [ fab ]; + }; +} diff --git a/pkgs/top-level/python-packages.nix b/pkgs/top-level/python-packages.nix index e583f3293f6..2748194d20d 100644 --- a/pkgs/top-level/python-packages.nix +++ b/pkgs/top-level/python-packages.nix @@ -10900,6 +10900,8 @@ in { xxhash = callPackage ../development/python-modules/xxhash { }; + yabadaba = callPackage ../development/python-modules/yabadaba { }; + yahooweather = callPackage ../development/python-modules/yahooweather { }; yalesmartalarmclient = callPackage ../development/python-modules/yalesmartalarmclient { }; From 0d4b3dc12d4ef25b329cf2dc1a82161852bcbe9f Mon Sep 17 00:00:00 2001 From: Fabian Affolter Date: Fri, 1 Apr 2022 21:20:56 +0200 Subject: [PATCH 2/4] python3Packages.potentials: 0.3.2 -> 0.3.3 --- pkgs/development/python-modules/potentials/default.nix | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/pkgs/development/python-modules/potentials/default.nix b/pkgs/development/python-modules/potentials/default.nix index f3542c13972..2d602746815 100644 --- a/pkgs/development/python-modules/potentials/default.nix +++ b/pkgs/development/python-modules/potentials/default.nix @@ -16,10 +16,11 @@ , scipy , unidecode , xmltodict +, yabadaba }: buildPythonPackage rec { - version = "0.3.2"; + version = "0.3.3"; pname = "potentials"; format = "setuptools"; @@ -27,7 +28,7 @@ buildPythonPackage rec { src = fetchPypi { inherit pname version; - sha256 = "sha256-u++ClAAc96u7k8w756sFR4oCtIOgERQ7foklxWWPprY="; + hash = "sha256-kj2RDls5ziCH+AF982h8TplZccwdcna3BQMoBXAbOHE="; }; propagatedBuildInputs = [ @@ -44,6 +45,7 @@ buildPythonPackage rec { scipy unidecode xmltodict + yabadaba ]; # Project has no tests From e07896c6c47c9d5126155e06a2489a7cfa1c2110 Mon Sep 17 00:00:00 2001 From: Fabian Affolter Date: Fri, 1 Apr 2022 22:37:18 +0200 Subject: [PATCH 3/4] python3Packages.pymatgen: 2022.2.7 -> 2022.3.29 --- .../python-modules/pymatgen/default.nix | 24 +++++++++++-------- 1 file changed, 14 insertions(+), 10 deletions(-) diff --git a/pkgs/development/python-modules/pymatgen/default.nix b/pkgs/development/python-modules/pymatgen/default.nix index be13f77490a..545310ec0ad 100644 --- a/pkgs/development/python-modules/pymatgen/default.nix +++ b/pkgs/development/python-modules/pymatgen/default.nix @@ -1,6 +1,7 @@ -{ lib, buildPythonPackage, fetchFromGitHub +{ lib +, buildPythonPackage +, fetchFromGitHub , cython -, enum34 , glibcLocales , matplotlib , monty @@ -11,10 +12,10 @@ , plotly , pybtex , pydispatcher +, pythonOlder , requests , ruamel-yaml , scipy -, six , spglib , sympy , tabulate @@ -23,14 +24,16 @@ buildPythonPackage rec { pname = "pymatgen"; - version = "2022.2.7"; + version = "2022.3.29"; + format = "setuptools"; + + disabled = pythonOlder "3.8"; - # sdist doesn't include c files src = fetchFromGitHub { owner = "materialsproject"; repo = "pymatgen"; rev= "v${version}"; - sha256 = "sha256-92Dxmo1Z9LR2caSOftIf1I6jeZmqDe3SqhhoCofWraw="; + hash = "sha256-B2piRWx9TfKlGTPOAAGsq2GxyfHIRBVFpk6dxES0WF0="; }; nativeBuildInputs = [ @@ -39,7 +42,6 @@ buildPythonPackage rec { ]; propagatedBuildInputs = [ - enum34 matplotlib monty networkx @@ -52,16 +54,18 @@ buildPythonPackage rec { requests ruamel-yaml scipy - six spglib sympy tabulate uncertainties ]; - # No tests in pypi tarball. + # Tests are not detected by pytest doCheck = false; - pythonImportsCheck = [ "pymatgen" ]; + + pythonImportsCheck = [ + "pymatgen" + ]; meta = with lib; { description = "A robust materials analysis code that defines core object representations for structures and molecules"; From fbdd16809b2c46fea130f3c7cabac09c1f73b16c Mon Sep 17 00:00:00 2001 From: Fabian Affolter Date: Fri, 1 Apr 2022 22:53:08 +0200 Subject: [PATCH 4/4] python3Packages.atomman: 1.4.3 -> 1.4.4 --- .../python-modules/atomman/default.nix | 18 +++++++++++++----- 1 file changed, 13 insertions(+), 5 deletions(-) diff --git a/pkgs/development/python-modules/atomman/default.nix b/pkgs/development/python-modules/atomman/default.nix index 7f5b08fd4fe..7e1738ad33a 100644 --- a/pkgs/development/python-modules/atomman/default.nix +++ b/pkgs/development/python-modules/atomman/default.nix @@ -1,4 +1,5 @@ { lib +, ase , buildPythonPackage , cython , datamodeldict @@ -7,17 +8,19 @@ , numericalunits , numpy , pandas +, phonopy , potentials +, pymatgen , pytest , pythonOlder +, requests , scipy , toolz , xmltodict -, python }: buildPythonPackage rec { - version = "1.4.3"; + version = "1.4.4"; pname = "atomman"; format = "setuptools"; @@ -27,7 +30,7 @@ buildPythonPackage rec { owner = "usnistgov"; repo = "atomman"; rev = "v${version}"; - sha256 = "sha256-is47O59Pjrh9tPC1Y2+DVVcHbxmcjUOFOVGnNHuURoM="; + hash = "sha256-iLAB0KMtrTCyGpx+81QfHDPVDhq8OA6CDL/ipVRpyo0="; }; propagatedBuildInputs = [ @@ -38,19 +41,24 @@ buildPythonPackage rec { numpy pandas potentials + requests scipy toolz xmltodict ]; checkInputs = [ + ase + phonopy + pymatgen pytest ]; checkPhase = '' # pytestCheckHook doesn't work - py.test tests -k "not test_rootdir and not test_version \ - and not test_atomic_mass and not imageflags" + pytest tests -k "not test_rootdir and not test_version \ + and not test_atomic_mass and not imageflags" \ + --ignore tests/plot/test_interpolate.py ''; pythonImportsCheck = [