precommit: Format PACKAGE files

.pre-commit-config.yaml

@@ -12,6 +12,7 @@ repos:
     hooks:
     -   id: black
         name: Reformat Python files with the black code formatter
+        files: '^.*(/PACKAGE)|(\.py)$'
         exclude: >-
           (?x)^(
             exts/.*|

src/PACKAGE

@@ -1,7 +1,24 @@
 {
-"description": "Main package of CP2K",
-"archive" : "libcp2kmain",
-"requires": ["common", "fm", "pw", "pw_env", "input", "aobasis", "xc", "base", "mpiwrap", "subsys", "hfxbase", "minimax", "eri_mme", "shg_int", "dbcsrx", "arnoldi", "grid"],
-"implicit": "INIT_METADYN|META_FORCE_CALCULATION|plumed_f_installed|plumed_f_gcreate|plumed_f_gcmd",
-
+    "description": "Main package of CP2K",
+    "archive": "libcp2kmain",
+    "requires": [
+        "common",
+        "fm",
+        "pw",
+        "pw_env",
+        "input",
+        "aobasis",
+        "xc",
+        "base",
+        "mpiwrap",
+        "subsys",
+        "hfxbase",
+        "minimax",
+        "eri_mme",
+        "shg_int",
+        "dbcsrx",
+        "arnoldi",
+        "grid",
+    ],
+    "implicit": "INIT_METADYN|META_FORCE_CALCULATION|plumed_f_installed|plumed_f_gcreate|plumed_f_gcmd",
 }

src/aobasis/PACKAGE

@@ -1,5 +1,5 @@
 {
-"description": "routines defining and dealing with atomic orbitals on a low level",
-"archive": "libcp2kao",
-"requires": ["../common", "../input", "../base"],
+    "description": "routines defining and dealing with atomic orbitals on a low level",
+    "archive": "libcp2kao",
+    "requires": ["../common", "../input", "../base"],
 }

src/arnoldi/PACKAGE

@@ -1,6 +1,6 @@
 {
-"description": "Arnoldi iteration eigenvalue algorithm",
-"archive": "libdbcsrarnoldi",
-"requires": ["../mpiwrap", "../base", "../dbcsrx", "../common"],
-"public" : ["arnoldi_api.F",],
+    "description": "Arnoldi iteration eigenvalue algorithm",
+    "archive": "libdbcsrarnoldi",
+    "requires": ["../mpiwrap", "../base", "../dbcsrx", "../common"],
+    "public": ["arnoldi_api.F",],
 }

src/base/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "base routines needed to abstract away some machine/compiler dependent functionality",
-"requires": []
+    "description": "base routines needed to abstract away some machine/compiler dependent functionality",
+    "requires": [],
 }

src/common/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Basic routines which are conceptually independent from CP2K and its input",
-"requires": ["../mpiwrap", "../base"]
+    "description": "Basic routines which are conceptually independent from CP2K and its input",
+    "requires": ["../mpiwrap", "../base"],
 }

src/dbcsrx/PACKAGE

@@ -1,5 +1,5 @@
 {
-"description": "DBCSR eXtra functionalities",
-"archive": "libdbcsrx",
-"requires": ["../mpiwrap", "../base"],
+    "description": "DBCSR eXtra functionalities",
+    "archive": "libdbcsrx",
+    "requires": ["../mpiwrap", "../base"],
 }

src/emd/PACKAGE

@@ -1,4 +1,16 @@
 {
-"description": "Methods for Ehrenfest molecular dynamics",
-'requires': ["../", "../common", "../base", "../input", "../subsys", "../aobasis", "../mpiwrap", "../fm", "../pw", "../pw_env", "../arnoldi"],
+    "description": "Methods for Ehrenfest molecular dynamics",
+    "requires": [
+        "../",
+        "../common",
+        "../base",
+        "../input",
+        "../subsys",
+        "../aobasis",
+        "../mpiwrap",
+        "../fm",
+        "../pw",
+        "../pw_env",
+        "../arnoldi",
+    ],
 }

src/eri_mme/PACKAGE

@@ -1,5 +1,5 @@
 {
-"description": "MiniMax-Ewald (MME) method for periodic ERIs",
-"requires": ["../minimax","../aobasis", "../common", "../base","../mpiwrap"],
-"public": ["eri_mme_integrate.F", "eri_mme_types.F", "eri_mme_test.F"]
+    "description": "MiniMax-Ewald (MME) method for periodic ERIs",
+    "requires": ["../minimax", "../aobasis", "../common", "../base", "../mpiwrap"],
+    "public": ["eri_mme_integrate.F", "eri_mme_types.F", "eri_mme_test.F"],
 }

src/fm/PACKAGE

@@ -1,19 +1,17 @@
 {
-"description": "Full Matrices",
-"requires": ["../common", "../base", "../mpiwrap" ],
-
-
-"implicit": (
-           "^(BLACS_.*|IGSUM2D" # BLACS
-           # ScaLAPACK
-           "|DESCINIT|NUMROC|INFOG2L|INDXG2L|INDXG2P|INDXL2G|PILAENV|ICEIL|"
-           "(P[SDCZ]"
-           "(ROT|COPY|"
-           "LA(CPY|NGE|TRA)|"
-           "(AX|DB|DT|GB|GE|GG|HE|OR|PB|PO|PT|ST|SY|TR|TZ|UN)"
-           "(MR2D|MM|ADD|ANU|ANC|TRI|LS|EV|EVD|EVX|GVX|SVD|BRD|CON|EBZ|EDC|EIN|EQU|"
-           "EVC|GBR|GHR|GLQ|GQL|GQR|GRQ|GST|HRD|LQF|MBR|MHR|MLQ|MQL|"
-           "MQR|MRQ|MRZ|MTR|QLF|QPF|QRF|RFS|RQF|RZF|TRD|TRF|TRI|TRS|"
-           "PY|SM|AN|RK))))$"
-           ),
+    "description": "Full Matrices",
+    "requires": ["../common", "../base", "../mpiwrap"],
+    "implicit": (
+        "^(BLACS_.*|IGSUM2D"  # BLACS
+        # ScaLAPACK
+        "|DESCINIT|NUMROC|INFOG2L|INDXG2L|INDXG2P|INDXL2G|PILAENV|ICEIL|"
+        "(P[SDCZ]"
+        "(ROT|COPY|"
+        "LA(CPY|NGE|TRA)|"
+        "(AX|DB|DT|GB|GE|GG|HE|OR|PB|PO|PT|ST|SY|TR|TZ|UN)"
+        "(MR2D|MM|ADD|ANU|ANC|TRI|LS|EV|EVD|EVX|GVX|SVD|BRD|CON|EBZ|EDC|EIN|EQU|"
+        "EVC|GBR|GHR|GLQ|GQL|GQR|GRQ|GST|HRD|LQF|MBR|MHR|MLQ|MQL|"
+        "MQR|MRQ|MRZ|MTR|QLF|QPF|QRF|RFS|RQF|RZF|TRD|TRF|TRI|TRS|"
+        "PY|SM|AN|RK))))$"
+    ),
 }

src/grid/PACKAGE

@@ -1,5 +1,15 @@
 {
-"description": "Efficient conversion between Gaussian and plane-wave basis",
-"requires": ["../base", "../pw", "../aobasis", "../common", "../subsys", "../mpiwrap", "./common", "./ref", "./cpu"],
-"public": ["grid_api.F"],
+    "description": "Efficient conversion between Gaussian and plane-wave basis",
+    "requires": [
+        "../base",
+        "../pw",
+        "../aobasis",
+        "../common",
+        "../subsys",
+        "../mpiwrap",
+        "./common",
+        "./ref",
+        "./cpu",
+    ],
+    "public": ["grid_api.F"],
 }

src/grid/common/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Common parts shared by the grid backends",
-"requires": [],
+    "description": "Common parts shared by the grid backends",
+    "requires": [],
 }

src/grid/cpu/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Optimized CPU backend",
-"requires": ["../common", "../ref"],
+    "description": "Optimized CPU backend",
+    "requires": ["../common", "../ref"],
 }

src/grid/ref/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Reference backend implementation",
-"requires": ["../common"],
+    "description": "Reference backend implementation",
+    "requires": ["../common"],
 }

src/hfxbase/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Basic (largely autogenerated) routines to perform Hartree-Fock exchange calculations ",
-"requires": ["../common", "../base" ]
+    "description": "Basic (largely autogenerated) routines to perform Hartree-Fock exchange calculations ",
+    "requires": ["../common", "../base"],
 }

src/input/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Dealing with the input, parsing files",
-"requires": ["../common", "../base", "../mpiwrap" ],
+    "description": "Dealing with the input, parsing files",
+    "requires": ["../common", "../base", "../mpiwrap"],
 }

src/metadyn_tools/PACKAGE

@@ -1,4 +1 @@
-{
-"description": "FES tool for Metadynamics",
-"requires": ["../common", "../base" ]
-}
+{"description": "FES tool for Metadynamics", "requires": ["../common", "../base"]}

src/minimax/PACKAGE

@@ -1,5 +1,5 @@
 {
-"description": "parameters for minimax approximations of 1/x",
-"requires": ["../base","../common"],
-"public": ["minimax_exp.F", "minimax_rpa.F", "minimax_exp_gw.F"]
+    "description": "parameters for minimax approximations of 1/x",
+    "requires": ["../base", "../common"],
+    "public": ["minimax_exp.F", "minimax_rpa.F", "minimax_exp_gw.F"],
 }

src/motion/PACKAGE

@@ -1,4 +1,17 @@
 {
-"description": "Methods for changing atomic coordinates",
-'requires': ["../", "../base", "../common", "../mpiwrap", "../input", "../fm", "../subsys", "../emd", "thermostat", "../pw", "../pw_env", "../pw/fft"],
+    "description": "Methods for changing atomic coordinates",
+    "requires": [
+        "../",
+        "../base",
+        "../common",
+        "../mpiwrap",
+        "../input",
+        "../fm",
+        "../subsys",
+        "../emd",
+        "thermostat",
+        "../pw",
+        "../pw_env",
+        "../pw/fft",
+    ],
 }

src/motion/mc/PACKAGE

@@ -1,4 +1,13 @@
 {
-"description": "Subroutines for Monte-Carlo simulations",
-'requires': ["../..", "../../base", "../../common","../../mpiwrap", "../../input", "../../subsys", "..", "../thermostat"],
+    "description": "Subroutines for Monte-Carlo simulations",
+    "requires": [
+        "../..",
+        "../../base",
+        "../../common",
+        "../../mpiwrap",
+        "../../input",
+        "../../subsys",
+        "..",
+        "../thermostat",
+    ],
 }

src/motion/thermostat/PACKAGE

@@ -1,4 +1,11 @@
 {
-"description": "The thermostat and barostat",
-'requires': ["../..", "../../base", "../../common","../../mpiwrap", "../../input", "../../subsys"],
+    "description": "The thermostat and barostat",
+    "requires": [
+        "../..",
+        "../../base",
+        "../../common",
+        "../../mpiwrap",
+        "../../input",
+        "../../subsys",
+    ],
 }

src/mpiwrap/PACKAGE

@@ -1,5 +1,5 @@
 {
-"description": "wrappers of the mpi routines",
-"requires": ["../base"],
-"implicit": "MPI_.*",
+    "description": "wrappers of the mpi routines",
+    "requires": ["../base"],
+    "implicit": "MPI_.*",
 }

src/pw/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Real-Space and Plane-Wave Grids",
-"requires": [ "fpga", "fft", "../common", "cuda", "../base", "../mpiwrap"],
+    "description": "Real-Space and Plane-Wave Grids",
+    "requires": ["fpga", "fft", "../common", "cuda", "../base", "../mpiwrap"],
 }

src/pw/cuda/PACKAGE

@@ -1,5 +1,5 @@
 {
-"description": "CUDA FFT acceleration",
-"requires": [],
-"archive": "libcp2kpwcuda",
+    "description": "CUDA FFT acceleration",
+    "requires": [],
+    "archive": "libcp2kpwcuda",
 }

src/pw/fft/PACKAGE

@@ -1,5 +1,5 @@
 {
-"description": "Fast Fourier transform",
-"requires": ["../../common","../../base"],
-"implicit": "DFFTW_.*",
+    "description": "Fast Fourier transform",
+    "requires": ["../../common", "../../base"],
+    "implicit": "DFFTW_.*",
 }

src/pw/fpga/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": " FPGA FFT3d implementation",
-"requires": [],
+    "description": " FPGA FFT3d implementation",
+    "requires": [],
 }

src/pw_env/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Plane Wave Environment - A container for grids stuff",
-"requires": ["../base", "../pw", "../common", "../input", "../mpiwrap"],
+    "description": "Plane Wave Environment - A container for grids stuff",
+    "requires": ["../base", "../pw", "../common", "../input", "../mpiwrap"],
 }

src/shg_int/PACKAGE

@@ -1,5 +1,9 @@
 {
-"description": "2-c integral scheme using solid harmonic Gaussians (SHG)",
-"requires": ["../aobasis", "../common", "../base"],
-"public": ["generic_shg_integrals.F", "generic_shg_integrals_init.F", "constants_operator.F"]
+    "description": "2-c integral scheme using solid harmonic Gaussians (SHG)",
+    "requires": ["../aobasis", "../common", "../base"],
+    "public": [
+        "generic_shg_integrals.F",
+        "generic_shg_integrals_init.F",
+        "constants_operator.F",
+    ],
 }

src/start/PACKAGE

@@ -1,4 +1,17 @@
 {
-"description": "Entry points of CP2K",
-"requires": ["../", "../common", "../input", "../grid", "../pw", "../fm", "../tmc", "../base", "../mpiwrap", "../swarm", "../motion", "../motion/mc"]
+    "description": "Entry points of CP2K",
+    "requires": [
+        "../",
+        "../common",
+        "../input",
+        "../grid",
+        "../pw",
+        "../fm",
+        "../tmc",
+        "../base",
+        "../mpiwrap",
+        "../swarm",
+        "../motion",
+        "../motion/mc",
+    ],
 }

src/subsys/PACKAGE

@@ -1,6 +1,13 @@
 {
-"description": "Data structures for communicating with the force_eval interface",
-
-#TODO: Dependencies on mpiwrap, aobasis, and input should go
-'requires': ["../common", "../base", "../pw", "../fm", "../mpiwrap", "../input", "../aobasis"],
+    "description": "Data structures for communicating with the force_eval interface",
+    # TODO: Dependencies on mpiwrap, aobasis, and input should go
+    "requires": [
+        "../common",
+        "../base",
+        "../pw",
+        "../fm",
+        "../mpiwrap",
+        "../input",
+        "../aobasis",
+    ],
 }

src/swarm/PACKAGE

@@ -1,4 +1,12 @@
 {
-"description": "Swarm framework for asynchronous master/worker schemes",
-"requires": ["../", "../common", "../mpiwrap", "../input", "../base", "../motion", "../subsys"]
+    "description": "Swarm framework for asynchronous master/worker schemes",
+    "requires": [
+        "../",
+        "../common",
+        "../mpiwrap",
+        "../input",
+        "../base",
+        "../motion",
+        "../subsys",
+    ],
 }

src/tmc/PACKAGE

@@ -1,4 +1,4 @@
 {
-"description": "Tree Monte Carlo",
-"requires": ["../", "../common", "../input", "../base", "../mpiwrap", "../subsys"]
+    "description": "Tree Monte Carlo",
+    "requires": ["../", "../common", "../input", "../base", "../mpiwrap", "../subsys"],
 }

src/xc/PACKAGE

@@ -1,5 +1,5 @@
 {
-"description": "Routines dealing with xc functionals in CP2K",
-"requires": ["../common", "../pw", "../input", "../base", "../mpiwrap"],
-"implicit": "XC_F90_.*",
+    "description": "Routines dealing with xc functionals in CP2K",
+    "requires": ["../common", "../pw", "../input", "../base", "../mpiwrap"],
+    "implicit": "XC_F90_.*",
 }