From 6f6b31a52824fd2d18bbafba75cda6f971487f2b Mon Sep 17 00:00:00 2001 From: Brent Westbrook Date: Mon, 20 May 2024 21:22:42 -0400 Subject: [PATCH] rename package to just pbqff --- Cargo.lock | 44 ++++++++++++++++++++--------------------- Cargo.toml | 2 +- Makefile | 14 ++++++------- README.md | 4 ++-- qffbuddy/local | 2 +- src/bin/build_points.rs | 12 +++++------ src/bin/cart.rs | 4 ++-- src/main.rs | 10 +++++----- 8 files changed, 46 insertions(+), 46 deletions(-) diff --git a/Cargo.lock b/Cargo.lock index de0933b2..a16e32c3 100644 --- a/Cargo.lock +++ b/Cargo.lock @@ -545,6 +545,28 @@ version = "1.0.14" source = "registry+https://github.com/rust-lang/crates.io-index" checksum = "de3145af08024dea9fa9914f381a17b8fc6034dfb00f3a84013f7ff43f29ed4c" +[[package]] +name = "pbqff" +version = "0.1.0" +dependencies = [ + "approx", + "clap", + "git2", + "intder", + "libc", + "nalgebra", + "psqs", + "rust-anpass", + "rustc-hash", + "serde", + "serde_json", + "spectro", + "symm", + "taylor", + "tempfile", + "toml", +] + [[package]] name = "percent-encoding" version = "2.3.1" @@ -654,28 +676,6 @@ dependencies = [ "regex", ] -[[package]] -name = "rust-pbqff" -version = "0.1.0" -dependencies = [ - "approx", - "clap", - "git2", - "intder", - "libc", - "nalgebra", - "psqs", - "rust-anpass", - "rustc-hash", - "serde", - "serde_json", - "spectro", - "symm", - "taylor", - "tempfile", - "toml", -] - [[package]] name = "rustc-hash" version = "1.1.0" diff --git a/Cargo.toml b/Cargo.toml index b2458848..0282ffa7 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -1,5 +1,5 @@ [package] -name = "rust-pbqff" +name = "pbqff" version = "0.1.0" edition = "2021" diff --git a/Makefile b/Makefile index c82af41a..0d1f854a 100644 --- a/Makefile +++ b/Makefile @@ -23,27 +23,27 @@ doc: TARGET = ifeq (${DEBUG}, 1) - TARGET += target/x86_64-unknown-linux-gnu/debug/rust-pbqff + TARGET += target/x86_64-unknown-linux-gnu/debug/pbqff else - TARGET += target/x86_64-unknown-linux-gnu/release/rust-pbqff + TARGET += target/x86_64-unknown-linux-gnu/release/pbqff endif build: ifeq (${DEBUG}, 1) # see https://msfjarvis.dev/posts/building-static-rust-binaries-for-linux RUSTFLAGS='-C target-feature=+crt-static' \ - cargo build --features vers --bin rust-pbqff --target x86_64-unknown-linux-gnu + cargo build --features vers --target x86_64-unknown-linux-gnu else # see https://msfjarvis.dev/posts/building-static-rust-binaries-for-linux RUSTFLAGS='-C target-feature=+crt-static' \ - cargo build --features vers --bin rust-pbqff --release --target x86_64-unknown-linux-gnu + cargo build --features vers --release --target x86_64-unknown-linux-gnu endif MANDIR := /usr/local/share/man/man1 -install: man/rpbqff.1 target/release/rust-pbqff qffbuddy/qffbuddy.py - cargo build --features vers --bin rust-pbqff --release - sudo ln -sf $(realpath target/release/rust-pbqff) /usr/bin/pbqff +install: man/rpbqff.1 target/release/pbqff qffbuddy/qffbuddy.py + cargo build --features vers --release + sudo ln -sf $(realpath target/release/pbqff) /usr/bin/pbqff sudo ln -sf $(realpath qffbuddy/qffbuddy.py) /usr/bin/qffbuddy sudo cp $< $(MANDIR)/pbqff.1 diff --git a/README.md b/README.md index cfda915d..5b28c71f 100644 --- a/README.md +++ b/README.md @@ -17,8 +17,8 @@ make install As you can see in the Makefile, this simply runs ```bash -cargo build --features vers --bin rust-pbqff --release -sudo ln -sf $(realpath target/release/rust-pbqff) /usr/bin/pbqff +cargo build --features vers --release +sudo ln -sf $(realpath target/release/pbqff) /usr/bin/pbqff sudo ln -sf $(realpath qffbuddy/qffbuddy.py) /usr/bin/qffbuddy sudo cp $< $(MANDIR)/pbqff.1 ``` diff --git a/qffbuddy/local b/qffbuddy/local index 75a8bbb7..29a82e75 100755 --- a/qffbuddy/local +++ b/qffbuddy/local @@ -1,6 +1,6 @@ #!/bin/bash script=/home/brent/Projects/rust-pbqff/qffbuddy/qffbuddy.py -bin=/home/brent/Projects/rust-pbqff/target/x86_64-unknown-linux-gnu/release/rust-pbqff +bin=/home/brent/Projects/rust-pbqff/target/x86_64-unknown-linux-gnu/release/pbqff python $script --pbqff $bin "$@" diff --git a/src/bin/build_points.rs b/src/bin/build_points.rs index 6de91387..f2405c24 100644 --- a/src/bin/build_points.rs +++ b/src/bin/build_points.rs @@ -1,9 +1,4 @@ -use psqs::{ - geom::Geom, - program::{mopac::Mopac, Template}, - queue::local::Local, -}; -use rust_pbqff::{ +use pbqff::{ config::Config, coord_type::{ findiff::{bighash::BigHash, FiniteDifference}, @@ -11,6 +6,11 @@ use rust_pbqff::{ }, optimize, }; +use psqs::{ + geom::Geom, + program::{mopac::Mopac, Template}, + queue::local::Local, +}; use symm::Molecule; fn main() { diff --git a/src/bin/cart.rs b/src/bin/cart.rs index 27bf66e7..8f575400 100644 --- a/src/bin/cart.rs +++ b/src/bin/cart.rs @@ -1,10 +1,10 @@ use std::{env::temp_dir, io::Stdout, time::Instant}; -use psqs::{program::mopac::Mopac, queue::local::Local}; -use rust_pbqff::{ +use pbqff::{ config::Config, coord_type::{Cart, CoordType}, }; +use psqs::{program::mopac::Mopac, queue::local::Local}; fn main() -> Result<(), std::io::Error> { let config = Config { diff --git a/src/main.rs b/src/main.rs index deaa5758..711ed549 100644 --- a/src/main.rs +++ b/src/main.rs @@ -1,15 +1,15 @@ use std::{fs::File, os::unix::prelude::AsRawFd, path::Path}; -use psqs::{ - program::{cfour::Cfour, dftbplus::DFTBPlus, molpro::Molpro, mopac::Mopac}, - queue::{local::Local, pbs::Pbs, slurm::Slurm}, -}; -use rust_pbqff::{ +use pbqff::{ cleanup, config::{self, Config}, coord_type::{normal::Normal, Cart, CoordType, Load, Sic}, Intder, }; +use psqs::{ + program::{cfour::Cfour, dftbplus::DFTBPlus, molpro::Molpro, mopac::Mopac}, + queue::{local::Local, pbs::Pbs, slurm::Slurm}, +}; include!(concat!(env!("OUT_DIR"), "/version.rs")); include!(concat!(env!("OUT_DIR"), "/dispatch.rs"));