Command packmc

Command: packmc

packmc collects accepted structures from mcprocess/, writes a tar archive of all accepted CONTCAR files, and generates a summary TSV.

Basic Usage

Run from a PAIPAI run directory:

packmc

Run from elsewhere:

packmc --root search_prefast

Custom outputs:

packmc \
  --root search_prefast \
  --output search_summary.tsv \
  --contcar-dir search_CONTCARs \
  --tar search_CONTCARs.tar

Options

Option	Default	Meaning
--root RUN_ROOT	.	Run root containing mcprocess/. If RUN_ROOT itself contains numbered state directories, it is treated as the state directory root.
--output FILE	mcprocess_summary.tsv	Summary table path. Relative paths are written next to the run root.
--contcar-dir DIR	mcprocess_CONTCARs	Directory where accepted CONTCAR files are collected. Relative paths are written next to the run root.
--tar FILE	mcprocess_CONTCARs.tar	Tar archive path for collected CONTCAR files. Relative paths are written next to the run root.
-h, --help	-	Show help.

What It Writes

packmc creates:

mcprocess_CONTCARs/
mcprocess_CONTCARs.tar
mcprocess_summary.tsv

The collected CONTCAR files are named:

CONTCAR000001
CONTCAR000002
...

Summary Table

The summary TSV contains:

Column	Meaning
step	Accepted state number.
energy	Accepted state energy read from energy or meta.json.
trial_mode	Move/source label from meta.json.
struc_*:<key>	Any statistics found in files whose names start with struc_, such as struc_WC.

This means packmc is especially useful after running warrencowley, because Warren-Cowley statistics are automatically included in the summary table.