support specifying parameters in a file

extradata.py

@@ -69,6 +69,7 @@ class CollisionMeta:
 
 @dataclass
 class Meta:
+    initcon_file: str = None
     tmax: float = None
     num_savesteps: int = None
     per_savestep: float = None

poetry.lock

@@ -330,6 +330,14 @@ category = "main"
 optional = false
 python-versions = ">=3.6"
 
+[[package]]
+name = "libconf"
+version = "2.0.1"
+description = "A pure-Python libconfig reader/writer with permissive license"
+category = "main"
+optional = false
+python-versions = "*"
+
 [[package]]
 name = "markupsafe"
 version = "1.1.1"
@@ -662,6 +670,14 @@ category = "main"
 optional = false
 python-versions = "*"
 
+[[package]]
+name = "pyyaml"
+version = "5.4.1"
+description = "YAML parser and emitter for Python"
+category = "main"
+optional = false
+python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*"
+
 [[package]]
 name = "pyzmq"
 version = "22.0.3"
@@ -785,6 +801,18 @@ python-versions = "*"
 [package.extras]
 test = ["pathlib2"]
 
+[[package]]
+name = "torch"
+version = "1.8.0"
+description = "Tensors and Dynamic neural networks in Python with strong GPU acceleration"
+category = "main"
+optional = false
+python-versions = ">=3.6.2"
+
+[package.dependencies]
+numpy = "*"
+typing-extensions = "*"
+
 [[package]]
 name = "tornado"
 version = "6.1"
@@ -894,7 +922,7 @@ testing = ["pytest (>=4.6)", "pytest-checkdocs (>=1.2.3)", "pytest-flake8", "pyt
 [metadata]
 lock-version = "1.1"
 python-versions = "^3.7"
-content-hash = "42cef1f1783dc9db3ee44b1ae11d9bd7d344d5f7429848ca287c84d19bc06015"
+content-hash = "58a8ea64eb3424326d998f8c1691ff477602c3ec1eeafb85669f98777acb3cf0"
 
 [metadata.files]
 appnope = [
@@ -1082,6 +1110,10 @@ kiwisolver = [
     {file = "kiwisolver-1.3.1-pp36-pypy36_pp73-win32.whl", hash = "sha256:401a2e9afa8588589775fe34fc22d918ae839aaaf0c0e96441c0fdbce6d8ebe6"},
     {file = "kiwisolver-1.3.1.tar.gz", hash = "sha256:950a199911a8d94683a6b10321f9345d5a3a8433ec58b217ace979e18f16e248"},
 ]
+libconf = [
+    {file = "libconf-2.0.1-py2.py3-none-any.whl", hash = "sha256:b9e9bc79d0e22a9c6239a16cd8ecf198114395c4365b9fb62c39cffff0593ffc"},
+    {file = "libconf-2.0.1.tar.gz", hash = "sha256:2f907258953ba60a95a82d5633726b47c81f2d5cf8d8801b092579016d757f4a"},
+]
 markupsafe = [
     {file = "MarkupSafe-1.1.1-cp27-cp27m-macosx_10_6_intel.whl", hash = "sha256:09027a7803a62ca78792ad89403b1b7a73a01c8cb65909cd876f7fcebd79b161"},
     {file = "MarkupSafe-1.1.1-cp27-cp27m-manylinux1_i686.whl", hash = "sha256:e249096428b3ae81b08327a63a485ad0878de3fb939049038579ac0ef61e17e7"},
@@ -1362,6 +1394,37 @@ pywinpty = [
     {file = "pywinpty-0.5.7-cp38-cp38-win_amd64.whl", hash = "sha256:8fc5019ff3efb4f13708bd3b5ad327589c1a554cb516d792527361525a7cb78c"},
     {file = "pywinpty-0.5.7.tar.gz", hash = "sha256:2d7e9c881638a72ffdca3f5417dd1563b60f603e1b43e5895674c2a1b01f95a0"},
 ]
+pyyaml = [
+    {file = "PyYAML-5.4.1-cp27-cp27m-macosx_10_9_x86_64.whl", hash = "sha256:3b2b1824fe7112845700f815ff6a489360226a5609b96ec2190a45e62a9fc922"},
+    {file = "PyYAML-5.4.1-cp27-cp27m-win32.whl", hash = "sha256:129def1b7c1bf22faffd67b8f3724645203b79d8f4cc81f674654d9902cb4393"},
+    {file = "PyYAML-5.4.1-cp27-cp27m-win_amd64.whl", hash = "sha256:4465124ef1b18d9ace298060f4eccc64b0850899ac4ac53294547536533800c8"},
+    {file = "PyYAML-5.4.1-cp27-cp27mu-manylinux1_x86_64.whl", hash = "sha256:bb4191dfc9306777bc594117aee052446b3fa88737cd13b7188d0e7aa8162185"},
+    {file = "PyYAML-5.4.1-cp36-cp36m-macosx_10_9_x86_64.whl", hash = "sha256:6c78645d400265a062508ae399b60b8c167bf003db364ecb26dcab2bda048253"},
+    {file = "PyYAML-5.4.1-cp36-cp36m-manylinux1_x86_64.whl", hash = "sha256:4e0583d24c881e14342eaf4ec5fbc97f934b999a6828693a99157fde912540cc"},
+    {file = "PyYAML-5.4.1-cp36-cp36m-manylinux2014_aarch64.whl", hash = "sha256:72a01f726a9c7851ca9bfad6fd09ca4e090a023c00945ea05ba1638c09dc3347"},
+    {file = "PyYAML-5.4.1-cp36-cp36m-manylinux2014_s390x.whl", hash = "sha256:895f61ef02e8fed38159bb70f7e100e00f471eae2bc838cd0f4ebb21e28f8541"},
+    {file = "PyYAML-5.4.1-cp36-cp36m-win32.whl", hash = "sha256:3bd0e463264cf257d1ffd2e40223b197271046d09dadf73a0fe82b9c1fc385a5"},
+    {file = "PyYAML-5.4.1-cp36-cp36m-win_amd64.whl", hash = "sha256:e4fac90784481d221a8e4b1162afa7c47ed953be40d31ab4629ae917510051df"},
+    {file = "PyYAML-5.4.1-cp37-cp37m-macosx_10_9_x86_64.whl", hash = "sha256:5accb17103e43963b80e6f837831f38d314a0495500067cb25afab2e8d7a4018"},
+    {file = "PyYAML-5.4.1-cp37-cp37m-manylinux1_x86_64.whl", hash = "sha256:e1d4970ea66be07ae37a3c2e48b5ec63f7ba6804bdddfdbd3cfd954d25a82e63"},
+    {file = "PyYAML-5.4.1-cp37-cp37m-manylinux2014_aarch64.whl", hash = "sha256:cb333c16912324fd5f769fff6bc5de372e9e7a202247b48870bc251ed40239aa"},
+    {file = "PyYAML-5.4.1-cp37-cp37m-manylinux2014_s390x.whl", hash = "sha256:fe69978f3f768926cfa37b867e3843918e012cf83f680806599ddce33c2c68b0"},
+    {file = "PyYAML-5.4.1-cp37-cp37m-win32.whl", hash = "sha256:dd5de0646207f053eb0d6c74ae45ba98c3395a571a2891858e87df7c9b9bd51b"},
+    {file = "PyYAML-5.4.1-cp37-cp37m-win_amd64.whl", hash = "sha256:08682f6b72c722394747bddaf0aa62277e02557c0fd1c42cb853016a38f8dedf"},
+    {file = "PyYAML-5.4.1-cp38-cp38-macosx_10_9_x86_64.whl", hash = "sha256:d2d9808ea7b4af864f35ea216be506ecec180628aced0704e34aca0b040ffe46"},
+    {file = "PyYAML-5.4.1-cp38-cp38-manylinux1_x86_64.whl", hash = "sha256:8c1be557ee92a20f184922c7b6424e8ab6691788e6d86137c5d93c1a6ec1b8fb"},
+    {file = "PyYAML-5.4.1-cp38-cp38-manylinux2014_aarch64.whl", hash = "sha256:fd7f6999a8070df521b6384004ef42833b9bd62cfee11a09bda1079b4b704247"},
+    {file = "PyYAML-5.4.1-cp38-cp38-manylinux2014_s390x.whl", hash = "sha256:bfb51918d4ff3d77c1c856a9699f8492c612cde32fd3bcd344af9be34999bfdc"},
+    {file = "PyYAML-5.4.1-cp38-cp38-win32.whl", hash = "sha256:fa5ae20527d8e831e8230cbffd9f8fe952815b2b7dae6ffec25318803a7528fc"},
+    {file = "PyYAML-5.4.1-cp38-cp38-win_amd64.whl", hash = "sha256:0f5f5786c0e09baddcd8b4b45f20a7b5d61a7e7e99846e3c799b05c7c53fa696"},
+    {file = "PyYAML-5.4.1-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:294db365efa064d00b8d1ef65d8ea2c3426ac366c0c4368d930bf1c5fb497f77"},
+    {file = "PyYAML-5.4.1-cp39-cp39-manylinux1_x86_64.whl", hash = "sha256:74c1485f7707cf707a7aef42ef6322b8f97921bd89be2ab6317fd782c2d53183"},
+    {file = "PyYAML-5.4.1-cp39-cp39-manylinux2014_aarch64.whl", hash = "sha256:d483ad4e639292c90170eb6f7783ad19490e7a8defb3e46f97dfe4bacae89122"},
+    {file = "PyYAML-5.4.1-cp39-cp39-manylinux2014_s390x.whl", hash = "sha256:fdc842473cd33f45ff6bce46aea678a54e3d21f1b61a7750ce3c498eedfe25d6"},
+    {file = "PyYAML-5.4.1-cp39-cp39-win32.whl", hash = "sha256:49d4cdd9065b9b6e206d0595fee27a96b5dd22618e7520c33204a4a3239d5b10"},
+    {file = "PyYAML-5.4.1-cp39-cp39-win_amd64.whl", hash = "sha256:c20cfa2d49991c8b4147af39859b167664f2ad4561704ee74c1de03318e898db"},
+    {file = "PyYAML-5.4.1.tar.gz", hash = "sha256:607774cbba28732bfa802b54baa7484215f530991055bb562efbed5b2f20a45e"},
+]
 pyzmq = [
     {file = "pyzmq-22.0.3-cp36-cp36m-macosx_10_9_x86_64.whl", hash = "sha256:c0cde362075ee8f3d2b0353b283e203c2200243b5a15d5c5c03b78112a17e7d4"},
     {file = "pyzmq-22.0.3-cp36-cp36m-manylinux1_i686.whl", hash = "sha256:ff1ea14075bbddd6f29bf6beb8a46d0db779bcec6b9820909584081ec119f8fd"},
@@ -1497,6 +1560,25 @@ testpath = [
     {file = "testpath-0.4.4-py2.py3-none-any.whl", hash = "sha256:bfcf9411ef4bf3db7579063e0546938b1edda3d69f4e1fb8756991f5951f85d4"},
     {file = "testpath-0.4.4.tar.gz", hash = "sha256:60e0a3261c149755f4399a1fff7d37523179a70fdc3abdf78de9fc2604aeec7e"},
 ]
+torch = [
+    {file = "torch-1.8.0-cp36-cp36m-manylinux1_x86_64.whl", hash = "sha256:78b84115fd03f4587382a38b0da98cdd1827117806c80ebf97843a64213816cc"},
+    {file = "torch-1.8.0-cp36-cp36m-manylinux2014_aarch64.whl", hash = "sha256:86f13f324fd87870bd0d37864f4f5814dc27f9e7ed9ea222f1cc7d7dc01a8ffe"},
+    {file = "torch-1.8.0-cp36-cp36m-win_amd64.whl", hash = "sha256:394a99d777e487e773e0172cb0a0bce5b411e3090d89844e8dd55618be9bc970"},
+    {file = "torch-1.8.0-cp36-none-macosx_10_9_x86_64.whl", hash = "sha256:229a8dc38059ef6c7171f3f4f49c51e8a3d9644ce6c32dcddd9f1bac888a78aa"},
+    {file = "torch-1.8.0-cp37-cp37m-manylinux1_x86_64.whl", hash = "sha256:6ecdbd4494b4bf2d31a24ddfbdff32bd995389bc8662a454bd40d3e8ce202907"},
+    {file = "torch-1.8.0-cp37-cp37m-manylinux2014_aarch64.whl", hash = "sha256:08aff0383e868f1e9882b732bbe6934defab690ad1745a03d5f1a150a4e1aeba"},
+    {file = "torch-1.8.0-cp37-cp37m-win_amd64.whl", hash = "sha256:c87c7b0fd31c331968674cb73e82396a622b06a8e20425584922b767f2ffb259"},
+    {file = "torch-1.8.0-cp37-none-macosx_10_9_x86_64.whl", hash = "sha256:b9d6c8c457b90b5167f3ab0bd1ff7193a06935533176bc6d41e1763d353e9740"},
+    {file = "torch-1.8.0-cp38-cp38-manylinux1_x86_64.whl", hash = "sha256:fa1e391cca3937d5dea31f31a1a80a01bd4a8062c039448c254bbf5a58eb0787"},
+    {file = "torch-1.8.0-cp38-cp38-manylinux2014_aarch64.whl", hash = "sha256:affef9bce6eed232308dd89d55d3a37a105f35460f4705375980d27154c51e24"},
+    {file = "torch-1.8.0-cp38-cp38-win_amd64.whl", hash = "sha256:287a7677df844bf2c4425698fd6d9434065211219cd7fd96000ed981c4d92288"},
+    {file = "torch-1.8.0-cp38-none-macosx_10_9_x86_64.whl", hash = "sha256:1b58f70c150e066bcd7401a3bdfad661a04244817a5dac9990b5367523887d3f"},
+    {file = "torch-1.8.0-cp38-none-macosx_11_1_arm64.whl", hash = "sha256:923856c2e6e53d5a747d83ff40faadd791d27cea2fd881b8d6990ea269f47572"},
+    {file = "torch-1.8.0-cp39-cp39-manylinux1_x86_64.whl", hash = "sha256:2318fac860ae73dc6486c0de2223674d9ef6139fc75f157af2bf8dce4fca5524"},
+    {file = "torch-1.8.0-cp39-cp39-manylinux2014_aarch64.whl", hash = "sha256:05b114cb793816cd140794d5874f463972cb639f3b55d3a060f21fd066f5b629"},
+    {file = "torch-1.8.0-cp39-cp39-win_amd64.whl", hash = "sha256:7438431e03af793979cb1a9b5dd9f399b38461748e9f21f60e36149ee215d751"},
+    {file = "torch-1.8.0-cp39-none-macosx_10_9_x86_64.whl", hash = "sha256:d98d167994d2e30df61a98eaca1684c50761f096d7f76c0c99789ac8cea50b55"},
+]
 tornado = [
     {file = "tornado-6.1-cp35-cp35m-macosx_10_9_x86_64.whl", hash = "sha256:d371e811d6b156d82aa5f9a4e08b58debf97c302a35714f6f45e35139c332e32"},
     {file = "tornado-6.1-cp35-cp35m-manylinux1_i686.whl", hash = "sha256:0d321a39c36e5f2c4ff12b4ed58d41390460f798422c4504e09eb5678e09998c"},

pyproject.toml

@@ -15,6 +15,9 @@ py-spy = "^0.3.3"
 mypy = "^0.812"
 rebound-stubs = {git = "https://github.com/Findus23/rebound-stubs.git", rev = "main"}
 setproctitle = "^1.2.2"
+libconf = "^2.0.1"
+torch = "^1.8.0"
+PyYAML = "^5.4.1"
 
 [tool.poetry.dev-dependencies]
 "vext.pyqt5" = "^0.7.4"

water_sim.py

@@ -1,12 +1,14 @@
 import re
 import time
 from ctypes import Structure, c_uint32, c_double, c_uint, cdll, c_int
+from dataclasses import dataclass
 from math import radians
 from pathlib import Path
 from shutil import copy
 from sys import argv
 
 import rebound
+import yaml
 from rebound import Simulation, Particle, NoParticles, SimulationArchive
 from rebound.simulation import POINTER_REB_SIM, reb_collision
 from scipy.constants import astronomical_unit, mega, year
@@ -18,8 +20,6 @@ from utils import unique_hash, filename_from_argv, innermost_period, total_momen
     third_kepler_law, solar_radius, git_hash, check_heartbeat_needs_recompile
 
 MIN_TIMESTEP_PER_ORBIT = 20
-PERFECT_MERGING = False
-INITCON_FILE = Path("initcon/conditions_many.input")
 
 abort = False
 
@@ -36,11 +36,20 @@ class hb_event(Structure):
 hb_event_list = hb_event * 500
 
 
+@dataclass
+class Parameters:
+    initcon_file: str
+    perfect_merging: bool
+
+
 def main(fn: Path, testrun=False):
     global abort
     start = time.perf_counter()
 
     if not fn.with_suffix(".bin").exists():
+        with open(fn.with_suffix(".yaml")) as f:
+            parameters = Parameters(**yaml.load(f))
+
         # set up a fresh simulation
         sim = Simulation()
 
@@ -68,9 +77,10 @@ def main(fn: Path, testrun=False):
         extradata.meta.num_savesteps = num_savesteps
         extradata.meta.git_hash = git_hash()
         extradata.meta.git_hash = rebound.__githash__
-        extradata.meta.perfect_merging = PERFECT_MERGING
+        extradata.meta.perfect_merging = parameters.perfect_merging
+        extradata.meta.initcon_file = parameters.initcon_file
 
-        initcon = INITCON_FILE.read_text()
+        initcon = Path(parameters.initcon_file).read_text()
         num_embryos = int(re.search(r"Generated (\d+) minor bodies", initcon, re.MULTILINE).group(1))
         num_planetesimals = int(re.search(r"Generated (\d+) small bodies", initcon, re.MULTILINE).group(1))
         sim.N_active = num_embryos + 3