diff --git a/.github/workflows/test.yaml b/.github/workflows/test.yaml index 5388b8d..4f09fea 100644 --- a/.github/workflows/test.yaml +++ b/.github/workflows/test.yaml @@ -25,11 +25,6 @@ jobs: test: name: Test [rust-${{ matrix.rust }}] runs-on: ubuntu-24.04 - strategy: - matrix: - rust: - - 1.94.0 - steps: - name: Checkout uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0 @@ -37,7 +32,7 @@ jobs: id: rust_toolchain uses: dtolnay/rust-toolchain@efa25f7f19611383d5b0ccf2d1c8914531636bf9 with: - toolchain: ${{ matrix.rust }} + toolchain: 1.96.1 - name: Cache uses: Swatinem/rust-cache@c19371144df3bb44fab255c43d04cbc2ab54d1c4 # v2.9.1 with: diff --git a/Cargo.lock b/Cargo.lock index f8b3bed..bac0cd7 100644 --- a/Cargo.lock +++ b/Cargo.lock @@ -86,9 +86,9 @@ dependencies = [ [[package]] name = "anyhow" -version = "1.0.102" +version = "1.0.103" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "7f202df86484c868dbad7eaa557ef785d5c66295e41b460ef922eca0723b842c" +checksum = "2a4385e2e34eb35d6b3efe798b9eb88096925d87726c0798709bf56d9ed84af3" [[package]] name = "approx-derive" @@ -114,9 +114,9 @@ dependencies = [ [[package]] name = "arrayvec" -version = "0.7.7" +version = "0.7.8" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "f02882884d3e1bc524fb12c79f107f6ad0e1cfd498c536ffb494301740995dfe" +checksum = "d3fb67a6e08acf24fdeccbac2cb6ac4305825bd1f117462e0e6f2f193345ad56" dependencies = [ "serde", ] @@ -154,12 +154,6 @@ version = "3.20.3" source = "registry+https://github.com/rust-lang/crates.io-index" checksum = "72f5acc6cb2ba439de613abc23857ec3d78374d8ed5ac84e9d11336e87da8649" -[[package]] -name = "byteorder" -version = "1.5.0" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "1fd0f2584146f6f2ef48085050886acf353beff7305ebd1ae69500e27c67f64b" - [[package]] name = "bytes" version = "1.12.0" @@ -168,9 +162,9 @@ checksum = "8ae3f5d315924270530207e2a68396c3cc547f6dca3fbdca317cfb1a51edb593" [[package]] name = "cc" -version = "1.2.65" +version = "1.2.66" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "e228eec9be7c17ccb640b59b36a5cd805ea2a564a4c5e162c2f659fea30d3b96" +checksum = "f5d6cac793997bd970000024b2934968efe83b382de4fdcf4fcb46b6ee4ad996" dependencies = [ "find-msvc-tools", "shlex", @@ -307,9 +301,9 @@ dependencies = [ [[package]] name = "crossbeam-deque" -version = "0.8.6" +version = "0.8.7" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "9dd111b7b7f7d55b72c0a6ae361660ee5853c9af73f70c3c2ef6858b950e2e51" +checksum = "5181e0de7b61eb03a81e347d6dd8797bae9da5146707b51077e2d71a54ec0ceb" dependencies = [ "crossbeam-epoch", "crossbeam-utils", @@ -317,18 +311,18 @@ dependencies = [ [[package]] name = "crossbeam-epoch" -version = "0.9.18" +version = "0.9.20" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "5b82ac4a3c2ca9c3460964f020e1402edd5753411d7737aa39c3714ad1b5420e" +checksum = "2d6914041f254d6e9176c01941b21115dcfb7089e55135a35411081bd106ef3f" dependencies = [ "crossbeam-utils", ] [[package]] name = "crossbeam-utils" -version = "0.8.21" +version = "0.8.22" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "d0a5c400df2834b80a4c3327b3aad3a4c4cd4de0629063962b03235697506a28" +checksum = "61803da095bee82a81bb1a452ecc25d3b2f1416d1897eb86430c6159ef717c17" [[package]] name = "crunchy" @@ -372,9 +366,9 @@ dependencies = [ [[package]] name = "defmt" -version = "1.1.0" +version = "1.1.1" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "a6e524506490a1953d237cb87b1cfc1e46f88c18f10a22dfe0f507dc6bfc7f7f" +checksum = "e2953bfe4f93bbd20cc71198842756f77d161884c99ebbabc41d80231ded88d1" dependencies = [ "bitflags", "defmt-macros", @@ -382,12 +376,11 @@ dependencies = [ [[package]] name = "defmt-macros" -version = "1.1.0" +version = "1.1.1" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "f0a27770e9c8f719a79d8b638281f4d828f77d8fd61e0bd94451b9b85e576a0b" +checksum = "bad9c72e7ca2137e0dc3813245a0d282fd6daad32fd800af018306a9169b5fe8" dependencies = [ "defmt-parser", - "proc-macro-error2", "proc-macro2", "quote", "syn", @@ -566,9 +559,9 @@ checksum = "7f24254aa9a54b5c858eaee2f5bccdb46aaf0e486a595ed5fd8f86ba55232a70" [[package]] name = "hoomd-derive" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "6335254027145db37b0c2e4730a8fd19fc09d17d007fb4ed89c6c33a913e3ae9" +checksum = "7ecb10974aa18d701406bad0d0d6a29e5f47ea469f9a7876ec958a8665812452" dependencies = [ "proc-macro2", "quote", @@ -577,9 +570,9 @@ dependencies = [ [[package]] name = "hoomd-geometry" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "6618d598f5e5dc6407f39a16d47123124d1ded91bbc591609318304d6116b484" +checksum = "f4af67e4524c0afce87f965a9d6ec083a78bf9facfa17b99b44316a2eefec219" dependencies = [ "arrayvec", "hoomd-linear-algebra", @@ -596,9 +589,9 @@ dependencies = [ [[package]] name = "hoomd-gsd" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "194738a2f9d8d955eef9bbeb78c17345e5e26c744f7ee4f9e5ce1b3902255c0c" +checksum = "41a2adb0df57ce524b1334486e05cf97f9e1e06469750f615f8bec0f0e29105c" dependencies = [ "hoomd-vector", "itertools", @@ -608,9 +601,9 @@ dependencies = [ [[package]] name = "hoomd-interaction" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "1cf25901fa05a3444393bec78f037fdbdf6170e194a270f031e422e61c92e78a" +checksum = "4ccba469d281f41222c9d961823e31df33aed3af0c4cc18efffd64f9f7dcaabd" dependencies = [ "hoomd-derive", "hoomd-geometry", @@ -623,9 +616,9 @@ dependencies = [ [[package]] name = "hoomd-linear-algebra" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "71cdc3ecd5a9301198375544d900e83603effd4608adb7e2fe50cf8a4cec2d46" +checksum = "92940348445c29cc4c59f518a6660cde87a43e00bfa5a8b59553427e5bd64f3a" dependencies = [ "serde", "serde_with", @@ -633,9 +626,9 @@ dependencies = [ [[package]] name = "hoomd-manifold" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "1aa099cc1284d7ce919742833670b830ea72c6164c8e8ef2707382fc4c66199f" +checksum = "84d47d269ce29a1e6100cc125bc875a5dd335d5f12a2a15a4ccb8f347963654f" dependencies = [ "approxim", "hoomd-utility", @@ -649,9 +642,9 @@ dependencies = [ [[package]] name = "hoomd-mc" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "cd44f41af499bd71c22965dda67c0443c50543426be61c7837902feee70948e4" +checksum = "f292c972ccd4e305557e66460908728a1c2cc16d76e254305ae5f29512652aaf" dependencies = [ "hoomd-geometry", "hoomd-interaction", @@ -670,11 +663,31 @@ dependencies = [ "serde_with", ] +[[package]] +name = "hoomd-md" +version = "1.2.0" +source = "registry+https://github.com/rust-lang/crates.io-index" +checksum = "0f949fff0ce68a3c5774b373d2991544fe68913ffc2b291cdee6499335bf8577" +dependencies = [ + "hoomd-interaction", + "hoomd-linear-algebra", + "hoomd-microstate", + "hoomd-simulation", + "hoomd-spatial", + "hoomd-utility", + "hoomd-vector", + "rand", + "rand_distr", + "rayon", + "serde", + "serde_with", +] + [[package]] name = "hoomd-microstate" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "1840eee7b2094049f581def3345835c37c66bb2b5d870c3000a7a5475b152eb3" +checksum = "228517016859db9749ac1da23ae1e75aba2fdc8c5b9b130d90a490dbee1ddec6" dependencies = [ "arrayvec", "hoomd-derive", @@ -693,9 +706,9 @@ dependencies = [ [[package]] name = "hoomd-rand" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "18ec706ba9548b9f36abefa6a6cecfb39adea58531172f946b408a76fac7b9fb" +checksum = "f64c5f6ab2e6ac340a77e49f44494bb664a28b1d8cdbbe4b5def11fc040041e6" dependencies = [ "clap", "rand", @@ -704,9 +717,9 @@ dependencies = [ [[package]] name = "hoomd-simulation" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "a685958ea35a67a058c30772c798fccc8c6e17ebd7fbf8876b5019908471d6bb" +checksum = "68232965fd6042c4c9319c59187db2b3e0097955bbdb3ec830489d24efba1b00" dependencies = [ "anyhow", "serde", @@ -714,9 +727,9 @@ dependencies = [ [[package]] name = "hoomd-spatial" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "c8c90590c25d2d9423456d61b0a402f5d9a06b7fcfae38c1f1651767c3029f38" +checksum = "15743ce3f3225f3523b0e2c5c2f8377c0d590fc18b6078a390e4f7f8a450af28" dependencies = [ "hoomd-utility", "hoomd-vector", @@ -728,21 +741,21 @@ dependencies = [ [[package]] name = "hoomd-utility" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "9174f96aa110e76dd39c1d61cea1d414ba59d5f0ad3c86a58a4aeb82e552201b" +checksum = "1bce85bf4361b726e316738e78039b8ba58be42cd836c7910bc4583cdd7f3611" dependencies = [ - "parquet 58.3.0", - "parquet_derive 58.3.0", + "parquet", + "parquet_derive", "serde", "thiserror", ] [[package]] name = "hoomd-vector" -version = "1.1.0" +version = "1.2.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "fbb457e90d8c763336856a2d3b0e8c69219e96b71be92ebafd4a843f8bfd993d" +checksum = "2fa317b190b4dfc72d0ac74ea1540fed915eed7f1114d4b717437bd014d2a0b4" dependencies = [ "approxim", "hoomd-linear-algebra", @@ -766,14 +779,15 @@ dependencies = [ "hoomd-gsd", "hoomd-interaction", "hoomd-mc", + "hoomd-md", "hoomd-microstate", "hoomd-simulation", "hoomd-spatial", "hoomd-utility", "hoomd-vector", "log", - "parquet 59.0.0", - "parquet_derive 59.0.0", + "parquet", + "parquet_derive", "postcard", "serde", "serde_json", @@ -832,12 +846,6 @@ dependencies = [ "serde_core", ] -[[package]] -name = "integer-encoding" -version = "3.0.4" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "8bb03732005da905c88227371639bf1ad885cc712789c011c31c5fb3ab3ccf02" - [[package]] name = "is_terminal_polyfill" version = "1.70.2" @@ -846,9 +854,9 @@ checksum = "a6cb138bb79a146c1bd460005623e142ef0181e3d0219cb493e02f7d08a35695" [[package]] name = "itertools" -version = "0.14.0" +version = "0.15.0" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "2b192c782037fadd9cfa75548310488aabdbf3d2da73885b31bd0abd03351285" +checksum = "8b4baf93f58d4425749ca49a51c50ebab072c5df6994d08fed93541c331481dc" dependencies = [ "either", ] @@ -861,9 +869,9 @@ checksum = "8f42a60cbdf9a97f5d2305f08a87dc4e09308d1276d28c869c684d7777685682" [[package]] name = "jiff" -version = "0.2.29" +version = "0.2.31" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "34f877a98676d2fb664698d74cc6a51ce6c484ce8c770f05d0108ec9090aeb46" +checksum = "ccfe6121cbe750cf81efa362d85c0bde7ea298ec43092d3a193baca59cdbd634" dependencies = [ "defmt", "jiff-static", @@ -875,9 +883,9 @@ dependencies = [ [[package]] name = "jiff-static" -version = "0.2.29" +version = "0.2.31" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "0666b5ab5ecaca213fc2a85b8c0083d9004e84ee2d5f9a7e0017aaf50986f25f" +checksum = "e165e897f662d428f3cd3828a919dbe067c2d42bb1031eede74ef9d27ecdedd2" dependencies = [ "proc-macro2", "quote", @@ -944,9 +952,9 @@ dependencies = [ [[package]] name = "num-bigint" -version = "0.4.6" +version = "0.4.8" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "a5e44f723f1133c9deac646763579fdb3ac745e418f2a7af9cd0c431da1f20b9" +checksum = "c89e69e7e0f03bea5ef08013795c25018e101932225a656383bd384495ecc367" dependencies = [ "num-integer", "num-traits", @@ -1023,35 +1031,6 @@ version = "1.70.2" source = "registry+https://github.com/rust-lang/crates.io-index" checksum = "384b8ab6d37215f3c5301a95a4accb5d64aa607f1fcb26a11b5303878451b4fe" -[[package]] -name = "ordered-float" -version = "2.10.1" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "68f19d67e5a2795c94e73e0bb1cc1a7edeb2e28efd39e2e1c9b7a40c1108b11c" -dependencies = [ - "num-traits", -] - -[[package]] -name = "parquet" -version = "58.3.0" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "5dafa7d01085b62a47dd0c1829550a0a36710ea9c4fe358a05a85477cec8a908" -dependencies = [ - "ahash", - "bytes", - "chrono", - "half", - "hashbrown 0.17.1", - "num-bigint", - "num-integer", - "num-traits", - "paste", - "seq-macro", - "thrift", - "twox-hash", -] - [[package]] name = "parquet" version = "59.0.0" @@ -1071,25 +1050,13 @@ dependencies = [ "twox-hash", ] -[[package]] -name = "parquet_derive" -version = "58.3.0" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "b9fe4f2cd0b76d71c8be5c1ad2aa398c27a4a33524d3d8c1d8ff1401fe7195a8" -dependencies = [ - "parquet 58.3.0", - "proc-macro2", - "quote", - "syn", -] - [[package]] name = "parquet_derive" version = "59.0.0" source = "registry+https://github.com/rust-lang/crates.io-index" checksum = "24f33a384e5744d8ca335cf38ca0afb86882a2f4830ea449a64002ad14bef998" dependencies = [ - "parquet 59.0.0", + "parquet", "proc-macro2", "quote", "syn", @@ -1149,28 +1116,6 @@ dependencies = [ "toml_edit", ] -[[package]] -name = "proc-macro-error-attr2" -version = "2.0.0" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "96de42df36bb9bba5542fe9f1a054b8cc87e172759a1868aa05c1f3acc89dfc5" -dependencies = [ - "proc-macro2", - "quote", -] - -[[package]] -name = "proc-macro-error2" -version = "2.0.1" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "11ec05c52be0a07b08061f7dd003e7d7092e0472bc731b4af7bb1ef876109802" -dependencies = [ - "proc-macro-error-attr2", - "proc-macro2", - "quote", - "syn", -] - [[package]] name = "proc-macro2" version = "1.0.106" @@ -1203,9 +1148,9 @@ checksum = "f8dcc9c7d52a811697d2151c701e0d08956f92b0e24136cf4cf27b57a6a0d9bf" [[package]] name = "rand" -version = "0.10.1" +version = "0.10.2" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "d2e8e8bcc7961af1fdac401278c6a831614941f6164ee3bf4ce61b7edb162207" +checksum = "c7f5fa3a058cd35567ef9bfa5e75732bee0f9e4c55fa90477bef2dfcdbc4be80" dependencies = [ "chacha20", "getrandom 0.4.3", @@ -1305,15 +1250,15 @@ checksum = "4e27ee8bb91ca0adcf0ecb116293afa12d393f9c2b9b9cd54d33e8078fe19839" [[package]] name = "rustc-hash" -version = "2.1.2" +version = "2.1.3" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "94300abf3f1ae2e2b8ffb7b58043de3d399c73fa6f4b73826402a5c457614dbe" +checksum = "6b1e7f9a428571be2dc5bc0505c13fb6bf936822b894ec87abf8a08a4e51742d" [[package]] name = "rustversion" -version = "1.0.22" +version = "1.0.23" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "b39cdef0fa800fc44525c84ccb54a029961a8215f9619753635a9c0d2538d46d" +checksum = "cf54715a573b99ac80df0bc206da022bcd442c974952c7b9720069370852e21f" [[package]] name = "schemars" @@ -1469,22 +1414,11 @@ dependencies = [ "syn", ] -[[package]] -name = "thrift" -version = "0.17.0" -source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "7e54bc85fc7faa8bc175c4bab5b92ba8d9a3ce893d0e9f42cc455c8ab16a9e09" -dependencies = [ - "byteorder", - "integer-encoding", - "ordered-float", -] - [[package]] name = "time" -version = "0.3.51" +version = "0.3.53" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "85c17d80feb7334b40c484e45ed1a5273dfd8bfda537c3be2e74a06a6686f327" +checksum = "18dfaaeddcb932337b5e7866ee7d0ce9b76d2fd092997146f187ec09b4558a50" dependencies = [ "deranged", "num-conv", @@ -1502,9 +1436,9 @@ checksum = "9e1c906769ad99c88eaa54e728060edef082f8e358ff32030cb7c7d315e81109" [[package]] name = "time-macros" -version = "0.2.30" +version = "0.2.31" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "dcef1a61bdb119096e153208ec5cbec23944ce8bca13be5c7f60c634f7403935" +checksum = "c431b87111666e491a90baa837f914fb45cd5dc3c268591b0220ff5057f2085f" dependencies = [ "num-conv", "time-core", @@ -1733,18 +1667,18 @@ checksum = "1ebf944e87a7c253233ad6766e082e3cd714b5d03812acc24c318f549614536e" [[package]] name = "zerocopy" -version = "0.8.52" +version = "0.8.53" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "ce1022995ff5ff5d841ad7d994facc23098cd40152f2c1d11cd607c6f530653f" +checksum = "75726053136156d419e285b9b7eddaaea9e3fea6ce32eed44a89901f0bd98de1" dependencies = [ "zerocopy-derive", ] [[package]] name = "zerocopy-derive" -version = "0.8.52" +version = "0.8.53" source = "registry+https://github.com/rust-lang/crates.io-index" -checksum = "1ae7f38b72ec2a254e2b87ef277cf2cd4fb97cbebf944faa6f33354da0867930" +checksum = "4714fd92cf900833d49538023a9b3915155210801d1c1169eba513b2addefd71" dependencies = [ "proc-macro2", "quote", diff --git a/Cargo.toml b/Cargo.toml index 928837a..56fbaa9 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -4,15 +4,16 @@ edition = "2024" publish = false [dependencies] -hoomd-geometry = "1.0.0" -hoomd-gsd = "1.0.0" -hoomd-interaction = "1.0.0" -hoomd-mc = "1.0.0" -hoomd-microstate = "1.0.0" -hoomd-simulation = "1.0.0" -hoomd-spatial = "1.0.0" -hoomd-utility = "1.0.0" -hoomd-vector = "1.0.0" +hoomd-geometry = "1.2.0" +hoomd-gsd = "1.2.0" +hoomd-interaction = "1.2.0" +hoomd-mc = "1.2.0" +hoomd-md = "1.2.0" +hoomd-microstate = "1.2.0" +hoomd-simulation = "1.2.0" +hoomd-spatial = "1.2.0" +hoomd-utility = "1.2.0" +hoomd-vector = "1.2.0" anyhow = "1.0.100" clap = {version = "4.5.48", features = ["derive"]}