MoireStudio 1.0.0__tar.gz

moirestudio-1.0.0/LICENSE

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+Copyright (C) <2026> <Junxi Yu>
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

moirestudio-1.0.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: MoireStudio
+Version: 1.0.0
+Summary: Universal Twisted Electronic Structure Calculation Package
+Author: Junxi Yu
+License: Copyright (C) <2026> <Junxi Yu>
+        
+        Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+        
+        The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+        
+        THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy>=1.23
+Requires-Dist: scipy>=1.9
+Requires-Dist: matplotlib>=3.7
+Dynamic: license-file
+
+# MoireStudio
+
+MoireStudio is a general-purpose toolkit for **twisted / moiré electronic-structure calculations**.
+
+It integrates:
+
+- **Geometry**: commensurate-angle search, moiré supercell generation (POSCAR-based), moiré point visualization
+- **Relaxation**: in-plane and out-of-plane relaxation patterns and relaxed structures (analytic framework integrated)
+- **Tight-binding / Wannier**: twisted TB band structures from POSCAR or Wannier90-like models; dense and sparse workflows
+- **Continuum k·p**: generic and template-based (TBG / tTMD) continuum models; band structures and Chern numbers
+- **Reproducibility**: automatic run metadata logging (e.g., `outputs/metadata.json`) and standardized output files
+
+## Table of contents
+
+- [Requirements](#requirements)
+- [Installation](#installation)
+- [Quick start](#quick-start)
+- [Command-line interface](#command-line-interface)
+- [Input file: `input.json`](#input-file-inputjson)
+- [Modes & tasks](#modes--tasks)
+- [Examples](#examples)
+- [Outputs](#outputs)
+- [Parallelism & performance notes](#parallelism--performance-notes)
+- [How to cite](#how-to-cite)
+- [Troubleshooting](#troubleshooting)
+
+## Requirements
+
+- Python ≥ 3.9
+- Core dependencies: `numpy`, `scipy`, `matplotlib`
+
+For best performance, use a NumPy/SciPy build linked against optimized BLAS/LAPACK (e.g., MKL/OpenBLAS).
+
+## Installation
+
+### Option A: package install (recommended)
+
+From the repository root:
+
+```bash
+pip install moirestudio-1.0.0-py3-none-any.whl
+```
+
+### Option B: script execution
+
+If you keep a script-style layout, you can run:
+
+```bash
+python driver.py --input input.json
+```
+
+## Quick start
+
+1) Prepare an `input.json` in your working directory.
+2) Put required inputs under `./inputs` (default) or set `io.input_dir`.
+3) Run:
+
+```bash
+python driver.py --input input.json
+```
+
+The default output directory is `./outputs` (override with `io.output_dir`).
+
+## Command-line interface
+
+Typical commands:
+
+```bash
+python driver.py --input input.json
+python driver.py --input input.json --quiet
+python driver.py --input input.json --no-color
+python driver.py --version
+python driver.py --cite
+```
+
+## Input file: `input.json`
+
+MoireStudio uses a JSON file with **separate `mode` and `task` fields**.
+
+```json
+{
+  "mode": "struc | tb | kp | mono",
+  "task": "gen_struc | find_com | band | chern",
+  "theta_deg": 1.10,
+  "io": {},
+  "struc": {},
+  "relax": {},
+  "tb": {},
+  "kp": {}
+}
+```
+
+- `theta_deg` is a **top-level** key.
+- Only the blocks relevant to the selected `mode`/`task` are required.
+
+### Common IO keys (`io`)
+
+- `io.input_dir` (default `./inputs`)
+- `io.output_dir` (default `./outputs`)
+- `io.fig_band` (band figure filename; falls back to `io.figure`, then `<task>.pdf`)
+- `io.fig_moire` (default `moire_points.pdf`)
+- `io.show_plots` (default `false`)
+
+Heterobilayer helper keys (used when `struc.ihetero=true`):
+
+- `io.t_prefix`, `io.b_prefix`
+- `io.t_fermi_energy`, `io.b_fermi_energy`
+
+### Structure block (`struc`)
+
+Core selectors:
+
+- `struc.read_mode`: `"POSCAR"` or `"model"`
+- `struc.read_layer`: `"bilayer"` or `"monolayer"`
+- `struc.ihetero`: `true/false`
+
+POSCAR inputs:
+
+- `struc.pos_path` (default `io.input_dir`)
+- `struc.pos_prefix` (default `"POSCAR"`)
+
+Interlayer distance (angstrom):
+
+- Use `struc.d_0` (default 3.5), or
+- Provide `struc.d_AA` and `struc.d_AB` (if missing, falls back to `d_0`).
+
+Moiré supercell generation (`task="gen_struc"`):
+
+- `struc.zero_point` (default `[0,0]`)
+- `struc.lim` (default `20`)
+- `struc.search` (default `0`)
+- `struc.accurate` (default `0.01`)
+- `struc.if_gen_pos` (default `true`)
+- `struc.write_by_hand` (optional manual selection for Lm)
+
+Commensurate-angle scan (`task="find_com"`):
+
+- `struc.max_angle` (default `180`)
+- `struc.min_angle` (default `1`)
+- `struc.lim` (default `10`)
+- `struc.step` (default `0.01`)
+- `struc.accurate` (default `0.01`)
+
+### Relaxation block (`relax`)
+
+- `relax.irelax`: enable/disable relaxation
+- `relax.order_num`: harmonic order (default `0`)
+- `relax.kappa_parallel`: in-plane relaxation strength parameter
+- `relax.kappa_perp`: out-of-plane relaxation strength parameter
+- Optional pattern indices:
+  - `relax.u_in_idxs`
+  - `relax.u_out_idxs`
+
+### TB block (`tb`)
+
+Band / k-path:
+
+- `tb.k_path`: list of fractional k-points
+- `tb.nk`: number of k points along the path (default `121`)
+- `tb.labels`: labels for k nodes (optional)
+- `tb.ylim`: plot energy window (optional)
+
+Compute options:
+
+- `tb.cores` (default `1`)
+- `tb.isparse` (default `false`)
+- `tb.inter_coe` (default `1`)
+- `tb.isymmetry` (optional)
+- `tb.ioutwannier` (optional; dense only)
+
+Wannier-like model input:
+
+```json
+"tb": {
+  "wannier": {
+    "prefix": "wannier90",
+    "fermi_energy": 0.0
+  }
+}
+```
+
+If `fermi_energy` is omitted, MoireStudio may try reading `inputs/FERMI_ENERGY`; otherwise it defaults to `0`.
+
+### k·p block (`kp`)
+
+Two usage styles:
+
+1) **Template mode** (recommended for standard models)
+
+- `kp.system_name`: `"TBG"` or `"tTMD"`
+- `kp.lat_a`, `kp.valley_idx`
+- For tTMD: `kp.omega`, `kp.V`, `kp.psi`
+- For TBG: `kp.u1`, `kp.u2`
+
+2) **Generic mode** (fully explicit)
+
+- `kp.tr`: truncation shell (default `3`)
+- `kp.valley_pos`: fractional coordinates (default `[2/3, 1/3]`)
+- `kp.mono_lat`: 2x2 real-space lattice vectors
+- `kp.V_z`, `kp.m_z`: onsite terms
+- Specify **exactly one** of:
+  - `kp.hv_a` (Dirac-like 2-band), or
+  - `kp.mass: [mx, my]` (effective-mass 1-band)
+
+Couplings are specified in **amplitude + phase** form (phases in degrees):
+
+- Interlayer: `kp.inter_idxs`, `kp.inter_amps`, `kp.inter_phas`
+- Intralayer top: `kp.intra_t_idxs`, `kp.intra_t_amps`, `kp.intra_t_phas`
+- Intralayer bottom: `kp.intra_b_idxs`, `kp.intra_b_amps`, `kp.intra_b_phas`
+
+Band plotting:
+
+- `kp.k_path`, `kp.nk`, `kp.labels`, `kp.ylim`
+- `kp.fermi_shift`: number, or `"max"` / `"min"`
+
+Chern number (`task="chern"`):
+
+- `kp.n_mesh` (default `25`)
+- `kp.band_index` (default `1`)
+
+## Modes & tasks
+
+- `mode="struc"`:
+  - `task="gen_struc"`: generate moiré supercell (optionally relaxed) and write POSCAR
+  - `task="find_com"`: scan commensurate angles and write lists/plots
+
+- `mode="tb"`:
+  - `task="band"`: TB band structure from POSCAR or Wannier model
+
+- `mode="kp"`:
+  - `task="band"`: continuum k·p band structure
+  - `task="chern"`: Chern number on a k-mesh
+
+- `mode="mono"`:
+  - `task="band"`: monolayer band structure from a Wannier model
+
+## Examples
+
+### A) Geometry: generate moiré structure
+
+```json
+{
+  "mode": "struc",
+  "task": "gen_struc",
+  "theta_deg": 21.79,
+    "struc": {
+    "lim": 50,
+    "read_mode": "POSCAR",
+    "read_layer": "bilayer",
+    "ihetero": false,
+    "d_AA": 3.60,
+    "d_AB": 3.60,
+    "if_plot": false,
+    "zero_point": [0, 0]
+  }
+ }
+
+```
+
+### B) Geometry: scan commensurate angles
+
+```json
+{	
+	"mode":"struc",
+	"task": "find_com",      
+	"struc":{
+		"read_mode": "POSCAR",
+		"step": 0.01,
+		"lim":30,
+		"accurate":5e-3,
+		"max_angle": 23,
+		"min_angle": 1
+	}
+}
+```
+
+### C) TB: band structure
+
+```json
+{
+  "mode": "tb",
+  "task": "band",
+  "theta_deg": 21.79,
+  "io": {
+    "output_dir": "./outputs",
+    "input_dir": "./inputs",
+    "fig_band": "band.pdf"
+  },
+  "struc": {
+    "read_mode": "WANNIER",
+    "read_layer": "bilayer",
+    "bilayer_num": 2,
+    "ihetero": false,
+    "d_AA": 3.60,
+    "d_AB": 3.35,
+    "lim": 80,
+    "zero_point": [[0.0, 0.0],[0.0,0.0]],
+    "if_plot": false
+  },
+  "tb": {
+    "wannier": {
+      "prefix": "wannier90"
+    },
+    "cores": 1,
+    "isparse": false,
+    "k_path": [[0,0,0],[0.333333,0.333333,0],[0.5,0.0,0],[0,0,0]],
+    "nk": 121,
+    "labels": ["G","K","M","G"],
+    "ylim": [-3, 3]
+  }
+}
+
+```
+
+### D) k·p: generic band structure (Dirac-like)
+
+```json
+
+  {
+  "mode": "kp",
+  "task": "band",
+  "theta_deg": 1.05,
+  "io": { "output_dir": "./outputs", "fig_band": "kp_band.pdf" },
+  "kp": {
+    "tr": 5,
+    "valley_pos": [-0.6666667, -0.3333333],
+    "mono_lat": [[2.46, 0.0], [1.23, 2.130422493309719]],
+    "hv_a": 2135.4,
+    "valley_name": "K",
+    "inter_idxs": [[0,0],[1,0],[1,1]],
+    "inter_amps": [[[80,90],[90,80]], [[80,90],[90,80]], [[80,90],[90,80]]],
+    "inter_phas": [[[0,0],[0,0]], [[0,-120],[120,0]], [[0,120],[-120,0]]],
+    "k_path": [[0,0],[0.666666,0.333333],[0.5,0.5],[0,0]],
+    "nk": 201,
+    "labels": ["G","K","M","G"],
+    "ylim": [-200, 200]
+  }
+}
+```
+
+### E) k·p: Chern number
+
+```json
+{
+  "mode": "kp",
+  "task": "chern",
+  "theta_deg": 1.10,
+  "io": { "output_dir": "./outputs" },
+  "kp": {
+    "tr": 3,
+    "hv_a": 1.0,
+    "V_z": 0.0,
+    "m_z": 0.0,
+    "valley_pos": [0.6666667, 0.3333333],
+    "mono_lat": [[2.46, 0.0], [1.23, 2.13162820728]],
+    "inter_idxs": [[0,0]],
+    "inter_amps": [90],
+    "inter_phas": [0],
+    "intra_t_idxs": [],
+    "intra_t_amps": [],
+    "intra_t_phas": [],
+    "intra_b_idxs": [],
+    "intra_b_amps": [],
+    "intra_b_phas": [],
+    "n_mesh": 31,
+    "band_index": 1
+  },
+  "relax": { "irelax": false }
+}
+```
+
+## Outputs
+
+Typical outputs under `io.output_dir` (default `./outputs`):
+
+Band / k-path:
+
+- `BAND.dat` (k-distance vs energy; band-by-band blocks)
+- `band.txt` (raw eigenvalue arrays)
+- `k_vec.txt`, `k_dist.txt`, `k_node.txt`
+- `k_labels.txt`
+- band figure (e.g., `tb_band.pdf`, `kp_band.pdf`)
+
+Geometry:
+
+- `POSCAR` (generated/copy depending on task)
+- moiré points figure (e.g., `moire_points.pdf`)
+- `commensurate_angle.txt` and `comm_angles.pdf` (for `task="find_com"`)
+
+Reproducibility:
+
+- `metadata.json` (versions, BLAS backend, platform info, input hash, etc.)
+
+## Parallelism & performance notes
+
+- TB parallelism: set `tb.cores > 1`.
+- For batch jobs, set BLAS thread environment variables explicitly (e.g., `OMP_NUM_THREADS`, `MKL_NUM_THREADS`, `OPENBLAS_NUM_THREADS`).
+- For large problems, consider sparse workflows (`tb.isparse=true`) where applicable.
+
+## How to cite
+
+- Method paper: **Phys. Rev. B 111, 075434 (2025)**, **arXiv:2509.13114**
+
+## Troubleshooting
+
+- **Unknown mode/task**: ensure `mode` ∈ `{struc, tb, kp, mono}` and `task` matches the selected mode.
+- **k·p error about `mass` vs `hv_a`**: you must specify **exactly one** of `kp.mass` or `kp.hv_a`.
+- **No plots**: set `io.show_plots=true`, or open the saved figure files under `outputs/`.
+- **Parallel issues on Windows**: try `tb.cores=1` first and then increase; prefer WSL for HPC-like usage.